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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-20.out
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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 16:20:38 2019
Host name : nazare079.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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.73376514 Isotope 1
5 : 0.00000000 0.00000000 -1.26623486 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 -1.2662348621
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.807400 0.000000 1.000000 0.000000
IC 7.807400 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64730.77 MHz ( 2.159186 cm-1)
@ Nuclear repulsion energy : 22.500000000000 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 0.27271193 0.69316454 2.31214804
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 0.64 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
-26.386388 -7.721805 -1.774466 -0.789546 -0.372247
-0.140648
Huckel EWMO eigenvalues for symmetry : 2
-0.790918 -0.248982
Huckel EWMO eigenvalues for symmetry : 3
-0.790918 -0.248982
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:20:38 2019
Host name : nazare079.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 -123.804448557 2.41D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996349
@ MULPOP B 0.32; F -0.32;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.077758916 5.83D-01 -2.73D-01 5 1 1 0
Virial theorem: -V/T = 1.988865
@ MULPOP B -0.07; F 0.07;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.094278723 1.68D-01 -1.65D-02 5 1 1 0
Virial theorem: -V/T = 1.995295
@ MULPOP B -0.12; F 0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.096102197 6.84D-02 -1.82D-03 5 1 1 0
Virial theorem: -V/T = 1.993025
@ MULPOP B -0.10; F 0.10;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.096356933 1.25D-02 -2.55D-04 5 1 1 0
Virial theorem: -V/T = 1.993807
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 6 -124.096373038 1.84D-03 -1.61D-05 5 1 1 0
Virial theorem: -V/T = 1.993708
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 7 -124.096373352 1.56D-04 -3.14D-07 5 1 1 0
Virial theorem: -V/T = 1.993723
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 8 -124.096373354 1.68D-05 -2.17D-09 5 1 1 0
Virial theorem: -V/T = 1.993722
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 9 -124.096373354 3.13D-06 -2.96D-11 5 1 1 0
Virial theorem: -V/T = 1.993722
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 10 -124.096373354 5.10D-07 -7.96D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.096373354155 5.10D-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 -26.42400515 -7.65904042 -1.81957689 -0.93895292 -0.37963764
0.16327910 0.23408258 0.54254153 0.54485227 0.76009436
0.89677967 0.98175514 1.35286787 1.74589793 1.92683458
2.04746763 2.16691993 2.36099744 2.70730246 3.34342665
3.52139962 3.82135203 4.76514423 6.50437021 7.43763045
2 B1 -0.83400266 0.11799171 0.33724830 0.68904260 0.95569108
1.20760464 1.92009674 2.01364030 2.27802893 2.47170744
3.34195589 4.68505205 7.26433007 7.56647207 9.05461737
9.86758317
3 B2 -0.83400266 0.11799171 0.33724830 0.68904260 0.95569108
1.20760464 1.92009674 2.01364030 2.27802893 2.47170744
3.34195589 4.68505205 7.26433007 7.56647207 9.05461737
9.86758317
4 A2 0.54254153 1.74589793 2.04746763 2.70730246 7.43763045
8.93789647
E(LUMO) : 0.11799171 au (symmetry 3)
- E(HOMO) : -0.37963764 au (symmetry 1)
------------------------------------------
gap : 0.49762934 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.374 0.076
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.096373354155
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -146.596373354155
@ Final gradient norm: 0.000000510264
Date and time (Linux) : Wed Oct 9 16:20:38 2019
Host name : nazare079.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 0.0016 0.9986 -0.0426 0.0282 0.0012 0.0059 -0.0703
2 B :s 0.0061 0.0050 0.2795 -0.4043 0.7260 -0.0663 0.0808
3 B :s 0.0001 0.0065 -0.0109 0.0020 -0.0337 -0.6340 0.7987
4 B :s -0.0030 -0.0067 -0.0929 0.1663 0.2728 2.9111 -3.4923
5 B :pz 0.0002 0.0251 0.3559 -0.4802 -0.6083 0.3167 -0.1143
6 B :pz 0.0040 -0.0134 -0.1244 0.1553 0.0873 -0.5599 -0.9581
7 B :pz 0.0000 -0.0086 -0.1242 0.1838 0.1170 0.9923 1.0471
8 B :dxx -0.0002 -0.0013 -0.0139 0.0140 0.0071 -0.0752 0.1316
9 B :dyy -0.0002 -0.0013 -0.0139 0.0140 0.0071 -0.0752 0.1316
10 B :dzz 0.0001 0.0031 0.0221 -0.0218 -0.0173 -0.1078 0.0610
11 B :dxx 0.0001 0.0009 -0.0140 0.0128 -0.0049 -0.4691 0.6719
12 B :dyy 0.0001 0.0009 -0.0140 0.0128 -0.0049 -0.4691 0.6719
13 B :dzz 0.0009 0.0018 0.0058 -0.0113 -0.0304 -0.4173 0.6350
14 B :fxxz -0.0002 -0.0001 -0.0003 -0.0019 0.0004 0.0474 0.0621
15 B :fyyz -0.0002 -0.0001 -0.0003 -0.0019 0.0004 0.0474 0.0621
16 B :fzzz -0.0001 0.0011 0.0085 -0.0089 -0.0033 0.0468 0.0459
17 F :s 0.9944 -0.0011 -0.0077 0.0016 -0.0050 -0.0194 0.0018
18 F :s -0.0184 0.0049 0.9174 0.2612 -0.1319 -0.2568 -0.0679
19 F :s 0.0075 -0.0025 -0.0036 0.0040 0.0031 0.0797 0.0328
20 F :s -0.0061 -0.0025 -0.1589 0.2444 -0.0020 -0.6822 0.0444
21 F :pz -0.0025 -0.0101 -0.1796 0.9273 0.1420 -0.0981 0.0952
22 F :pz 0.0014 0.0135 0.0371 -0.0524 -0.0151 0.0436 -0.1126
23 F :pz 0.0026 0.0034 0.0649 -0.1187 -0.0183 -0.1076 -0.1978
27 F :dxx 0.0031 -0.0015 -0.0010 0.0046 0.0040 0.0562 0.0226
28 F :dyy 0.0031 -0.0015 -0.0010 0.0046 0.0040 0.0562 0.0226
29 F :dzz 0.0029 -0.0020 0.0095 -0.0119 0.0003 0.0823 0.0463
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 0.1618 0.0870 0.3553 0.2211 -0.1657 -0.0000
2 B :s 0.0000 0.7698 0.9609 1.9085 1.3012 -1.0517 -0.0000
3 B :s -0.0000 -0.5319 -2.0085 0.2684 -0.6939 0.3709 0.0000
4 B :s -0.0000 1.2520 3.8121 -1.1099 1.4537 -0.2272 0.0000
5 B :pz 0.0000 0.2544 0.0127 0.3645 -1.9123 -2.4443 -0.0000
6 B :pz -0.0000 -1.6677 -3.2734 0.7308 4.6000 3.1516 0.0000
7 B :pz -0.0000 0.6446 0.1299 -1.0357 0.2857 0.2111 0.0000
8 B :dxx -0.0242 -0.0626 -0.2493 0.0429 -0.1045 -0.1070 0.1545
9 B :dyy 0.0242 -0.0626 -0.2493 0.0429 -0.1045 -0.1070 -0.1545
10 B :dzz 0.0000 -0.0911 -0.3744 0.0043 0.0533 0.3435 -0.0000
11 B :dxx 0.5100 -0.6562 -1.0633 -0.0661 -0.7997 0.3310 -0.1438
12 B :dyy -0.5100 -0.6562 -1.0633 -0.0661 -0.7997 0.3310 0.1438
13 B :dzz -0.0000 0.1491 -2.3811 -0.3360 0.1225 -0.2856 0.0000
14 B :fxxz 0.0177 0.1131 0.1438 0.0050 -0.3615 -0.3029 0.3673
15 B :fyyz -0.0177 0.1131 0.1438 0.0050 -0.3615 -0.3029 -0.3673
16 B :fzzz -0.0000 0.1558 0.0542 -0.0471 -0.2508 -0.2563 0.0000
17 F :s -0.0000 0.0044 -0.0236 0.0307 -0.0775 0.0104 0.0000
18 F :s -0.0000 0.1218 0.1417 -0.2774 -0.3752 0.2115 0.0000
19 F :s -0.0000 -0.0015 0.0163 -0.4218 -0.2877 -0.1694 0.0000
20 F :s 0.0000 -0.5110 3.8084 1.6116 0.0249 1.2907 -0.0000
21 F :pz 0.0000 -0.2483 0.1598 0.0330 -0.0710 -0.6741 -0.0000
22 F :pz -0.0000 -0.1335 -0.2353 -0.6599 1.1234 -0.0489 0.0000
23 F :pz 0.0000 0.0492 -0.8209 1.6980 -1.1455 0.6763 -0.0000
24 F :dxx 0.0041 -0.0011 0.0032 -0.0475 -0.0134 -0.0138 0.0068
25 F :dyy -0.0041 -0.0011 0.0032 -0.0475 -0.0134 -0.0138 -0.0068
26 F :dzz -0.0000 -0.0009 0.0069 -0.0295 -0.0260 -0.0143 -0.0000
27 F :dxx 0.0097 -0.0148 -0.0233 -0.2991 -0.2018 -0.0604 0.1821
28 F :dyy -0.0097 -0.0148 -0.0233 -0.2991 -0.2018 -0.0604 -0.1821
29 F :dzz -0.0000 0.0652 0.0971 -0.3302 -0.3632 -0.3548 0.0000
30 F :fxxz -0.0008 0.0133 0.0103 0.0410 -0.0730 -0.0016 0.0040
31 F :fyyz 0.0008 0.0133 0.0103 0.0410 -0.0730 -0.0016 -0.0040
32 F :fzzz -0.0000 0.0019 0.0008 0.0478 -0.0518 0.0173 0.0000
Orbital 15
1 B :s 0.3074
2 B :s 0.4024
3 B :s -4.4415
4 B :s 3.3136
5 B :pz 1.2955
6 B :pz -8.1802
7 B :pz -0.3019
8 B :dxx -0.5125
9 B :dyy -0.5125
10 B :dzz -0.9352
11 B :dxx -1.2273
12 B :dyy -1.2273
13 B :dzz -2.8116
14 B :fxxz 0.3055
15 B :fyyz 0.3055
16 B :fzzz 0.1293
17 F :s -0.3004
18 F :s -1.3081
19 F :s -0.8756
20 F :s 13.7200
21 F :pz 0.1005
22 F :pz -0.7610
23 F :pz -2.9735
24 F :dxx -0.0435
25 F :dyy -0.0435
26 F :dzz -0.0624
27 F :dxx -0.6944
28 F :dyy -0.6944
29 F :dzz -0.5862
30 F :fxxz 0.0382
31 F :fyyz 0.0382
32 F :fzzz 0.0214
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3503 -0.6081 -0.3250 -0.0206 -1.0758 -4.4871 0.0000
2 B :px 0.1217 0.5009 -1.8345 -0.8734 1.0328 7.3063 -0.0000
3 B :px 0.1046 -0.8132 1.1979 0.0134 -0.3296 0.7688 -0.0000
4 B :dxz -0.0443 0.0128 -0.0302 0.0442 -0.1603 0.0805 0.0000
5 B :dxz -0.0158 -0.0144 0.1196 -1.5203 -0.8670 0.5809 -0.0000
6 B :fxxx -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 -0.2040
7 B :fxyy -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 0.6120
8 B :fxzz -0.0136 -0.0370 0.1188 -0.0310 -0.2315 -0.4055 0.0000
9 F :px -0.9145 0.3212 0.1961 0.3068 -0.1965 0.1598 -0.0000
10 F :px -0.0048 -0.0589 -0.0115 0.2049 -1.0567 0.3190 0.0000
11 F :px 0.0326 0.1705 0.1534 0.7964 2.3702 -1.3349 -0.0000
12 F :dxz 0.0073 0.0021 0.0090 0.0128 0.0249 -0.0089 0.0000
13 F :dxz 0.0227 0.0036 0.0214 -0.0457 -0.0339 0.1400 -0.0000
14 F :fxxx 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 -0.0014
15 F :fxyy 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 0.0043
16 F :fxzz -0.0040 0.0047 0.0026 -0.0127 0.0750 -0.0384 -0.0000
Orbital 8 9 10 11
1 B :px 0.4174 -0.4006 0.2340 1.0624
2 B :px -0.4008 1.1736 -5.5540 -0.3068
3 B :px 0.0541 0.1106 0.6270 -0.1396
4 B :dxz -0.9030 0.2109 0.0547 1.0713
5 B :dxz 0.9996 0.5719 -0.2143 0.6040
6 B :fxxx 0.0542 -0.2588 0.8501 -0.0001
7 B :fxyy 0.0542 -0.2588 0.8501 -0.0001
8 B :fxzz 0.3275 0.8000 0.8083 0.6669
9 F :px 0.3620 0.0256 -0.1306 -1.4503
10 F :px -0.0884 -1.0808 -0.0543 1.6861
11 F :px -1.0955 -0.6189 0.4241 -1.2771
12 F :dxz 0.0104 -0.0379 0.0004 -0.0090
13 F :dxz 0.4065 0.0007 -0.0902 1.4408
14 F :fxxx 0.0079 0.0595 -0.0036 -0.1422
15 F :fxyy 0.0079 0.0595 -0.0036 -0.1422
16 F :fxzz 0.0128 0.0278 -0.0039 -0.1593
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3503 -0.6081 -0.3250 -0.0206 -1.0758 -4.4871 0.0000
2 B :py 0.1217 0.5009 -1.8345 -0.8734 1.0328 7.3063 -0.0000
3 B :py 0.1046 -0.8132 1.1979 0.0134 -0.3296 0.7688 -0.0000
4 B :dyz -0.0443 0.0128 -0.0302 0.0442 -0.1603 0.0805 0.0000
5 B :dyz -0.0158 -0.0144 0.1196 -1.5203 -0.8670 0.5809 -0.0000
6 B :fxxy -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 0.6120
7 B :fyyy -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 -0.2040
8 B :fyzz -0.0136 -0.0370 0.1188 -0.0310 -0.2315 -0.4055 0.0000
9 F :py -0.9145 0.3212 0.1961 0.3068 -0.1965 0.1598 -0.0000
10 F :py -0.0048 -0.0589 -0.0115 0.2049 -1.0567 0.3190 -0.0000
11 F :py 0.0326 0.1705 0.1534 0.7964 2.3702 -1.3349 0.0000
12 F :dyz 0.0073 0.0021 0.0090 0.0128 0.0249 -0.0089 0.0000
13 F :dyz 0.0227 0.0036 0.0214 -0.0457 -0.0339 0.1400 -0.0000
14 F :fxxy 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 0.0043
15 F :fyyy 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 -0.0014
16 F :fyzz -0.0040 0.0047 0.0026 -0.0127 0.0750 -0.0384 0.0000
Orbital 8 9 10 11
1 B :py 0.4174 -0.4006 0.2340 1.0624
2 B :py -0.4008 1.1736 -5.5540 -0.3068
3 B :py 0.0541 0.1106 0.6270 -0.1396
4 B :dyz -0.9030 0.2109 0.0547 1.0713
5 B :dyz 0.9996 0.5719 -0.2143 0.6040
6 B :fxxy 0.0542 -0.2588 0.8501 -0.0001
7 B :fyyy 0.0542 -0.2588 0.8501 -0.0001
8 B :fyzz 0.3275 0.8000 0.8083 0.6669
9 F :py 0.3620 0.0256 -0.1306 -1.4503
10 F :py -0.0884 -1.0808 -0.0543 1.6861
11 F :py -1.0955 -0.6189 0.4241 -1.2771
12 F :dyz 0.0104 -0.0379 0.0004 -0.0090
13 F :dyz 0.4065 0.0007 -0.0902 1.4408
14 F :fxxy 0.0079 0.0595 -0.0036 -0.1422
15 F :fyyy 0.0079 0.0595 -0.0036 -0.1422
16 F :fyzz 0.0128 0.0278 -0.0039 -0.1593
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0485 0.3090 1.1171 0.3334 0.1756 0.0862
2 B :dxy -1.0201 -0.2876 -0.5806 0.0741 -0.0390 0.0730
3 B :fxyz -0.0354 0.7345 -0.3603 0.7814 0.2005 0.2007
4 F :dxy -0.0082 0.0135 -0.0023 0.0091 -0.1689 1.1671
5 F :dxy -0.0193 0.3642 0.0630 -1.1067 -0.0406 -0.7202
6 F :fxyz 0.0016 0.0081 -0.0152 -0.0039 1.0134 0.1893
Total CPU time used in SIRIUS : 0.42 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:20:38 2019
Host name : nazare079.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 -26.4240
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6590
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 : -124.4122835441865078
Iter. 1: Coupled cluster CC2 energy : -124.4121552270940043
Iter. 2: Coupled cluster CC2 energy : -124.4150591374694699
Iter. 3: Coupled cluster CC2 energy : -124.4157455226605293
Iter. 4: Coupled cluster CC2 energy : -124.4156587706234802
Iter. 5: Coupled cluster CC2 energy : -124.4156579581923268
Iter. 6: Coupled cluster CC2 energy : -124.4156626868117570
Iter. 7: Coupled cluster CC2 energy : -124.4156626686571911
Iter. 8: Coupled cluster CC2 energy : -124.4156625539937835
Iter. 9: Coupled cluster CC2 energy : -124.4156625583030262
CC2 energy converged to within 0.10D-07 is -124.415662558303
Final 2-norm of the CC vector function: 7.42885723D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0963733542
Total MP2 energy: -124.4122835442
Total CC2 energy: -124.4156625583
+--------------------------------------------+
! 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. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3341774358 9.0934305998
2 0.4047120027 11.0127738004
3 0.5720487806 15.5662391563
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.081485122503437
@@ 1 2 -124.010950555584046
@@ 1 3 -123.843613777681028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3406 %
Double Excitation Contribution : 2.6594 %
||T1||/||T2|| : 6.0499
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 | | 0.967970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.073857 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.064510 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.040237 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.039112 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.039279 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.039279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8373 %
Double Excitation Contribution : 2.1627 %
||T1||/||T2|| : 6.7259
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 | | 0.969462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.040078 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.083186 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.042941 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.042941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5033 %
Double Excitation Contribution : 4.4967 %
||T1||/||T2|| : 4.6085
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 | | 0.631019 |
| 2 2 | 2 1 | 83 | | 0.266090 |
| 3 3 | 1 1 | 97 | | -0.631019 |
| 3 3 | 2 1 | 98 | | -0.266090 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.057339 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.052976 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.057339 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.052976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042411
--------------------------
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. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3003617683 8.1732594789
2 0.3487093338 9.4888636590
3 0.5349239153 14.5560201812
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.115300790015283
@@ 1 2 -124.066953224525037
@@ 1 3 -123.880738643042790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4555 %
Double Excitation Contribution (+/-): 0.1188 % / 0.4257 %
||T1||/||T2|| : 13.5148
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 | | 0.961525 |
| 1 1 | 4 3 | 58 | | -0.225339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029045 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.026592 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.017534 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.017534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6864 %
Double Excitation Contribution (+/-): 0.0462 % / 0.2674 %
||T1||/||T2|| : 17.8295
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 | | 0.978747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025252 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013494 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.015393 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.014423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7028 %
Double Excitation Contribution (+/-): 0.5967 % / 0.7005 %
||T1||/||T2|| : 8.7229
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 | | -0.616151 |
| 2 2 | 2 1 | 83 | | -0.290556 |
| 3 3 | 1 1 | 97 | | -0.616151 |
| 3 3 | 2 1 | 98 | | -0.290556 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.039846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022779
*******************************************************************************
--------------------------
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 0.2633829765 7.1670153675
2 0.4302705935 11.7082584342
3 0.6533690506 17.7790762674
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.152279581818135
@@ 2 2 -123.985391964795141
@@ 2 3 -123.762293507680724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1462 %
Double Excitation Contribution : 2.8538 %
||T1||/||T2|| : 5.8345
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 | | 0.954605 |
| 2 1 | 2 3 | 32 | | 0.222076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.061346 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048242 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.043910 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062394 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.034608 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.043910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0992 %
Double Excitation Contribution : 2.9008 %
||T1||/||T2|| : 5.7856
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 | | -0.224100 |
| 2 1 | 2 3 | 32 | | 0.949166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.063029 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.101745 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.040722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5699 %
Double Excitation Contribution : 5.4301 %
||T1||/||T2|| : 4.1732
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 | | -0.268891 |
| 2 1 | 1 2 | 16 | | -0.863289 |
| 2 1 | 2 2 | 17 | | -0.329502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.080477 |
| 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | 0.050472 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046605
*******************************************************************************
--------------------------
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 0.1577117711 4.2915555976
2 0.4021037139 10.9417986503
3 0.6336046094 17.2412584634
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.257950787210348
@@ 2 2 -124.013558844434499
@@ 2 3 -123.782057948909966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7032 %
Double Excitation Contribution (+/-): 0.0592 % / 0.2375 %
||T1||/||T2|| : 18.3288
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 | | 0.884838 |
| 2 1 | 2 3 | 32 | | 0.457776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014937 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017226 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.011227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199703
Printed all double excitations greater than 0.010896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5131 %
Double Excitation Contribution (+/-): 0.0757 % / 0.4112 %
||T1||/||T2|| : 14.2955
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 | | -0.452944 |
| 2 1 | 2 3 | 32 | | 0.881781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017160 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014457 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016496 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024124 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.024529 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.018647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1782 %
Double Excitation Contribution (+/-): 0.5883 % / 1.2335 %
||T1||/||T2|| : 7.3410
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 | | -0.879359 |
| 2 1 | 2 2 | 17 | | -0.396113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.033221 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031225 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198170
Printed all double excitations greater than 0.026995
*******************************************************************************
--------------------------
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 0.2633829765 7.1670153675
2 0.4302705935 11.7082584342
3 0.6533690506 17.7790762674
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.152279581818135
@@ 3 2 -123.985391964795170
@@ 3 3 -123.762293507680724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1462 %
Double Excitation Contribution : 2.8538 %
||T1||/||T2|| : 5.8345
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 | | 0.954605 |
| 3 1 | 2 3 | 32 | | 0.222076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.061346 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048242 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.043910 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062394 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.034608 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.043910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0992 %
Double Excitation Contribution : 2.9008 %
||T1||/||T2|| : 5.7856
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 | | -0.224100 |
| 3 1 | 2 3 | 32 | | 0.949166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.063029 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.101745 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.040722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5699 %
Double Excitation Contribution : 5.4301 %
||T1||/||T2|| : 4.1732
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 | | -0.268891 |
| 3 1 | 1 2 | 16 | | -0.863289 |
| 3 1 | 2 2 | 17 | | -0.329502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071297 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.080477 |
| 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | 0.050472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046605
*******************************************************************************
--------------------------
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 0.1577117711 4.2915555976
2 0.4021037139 10.9417986503
3 0.6336046094 17.2412584634
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.257950787210348
@@ 3 2 -124.013558844434527
@@ 3 3 -123.782057948909980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7032 %
Double Excitation Contribution (+/-): 0.0592 % / 0.2375 %
||T1||/||T2|| : 18.3288
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 | | 0.884838 |
| 3 1 | 2 3 | 32 | | 0.457776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014937 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017226 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.011227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199703
Printed all double excitations greater than 0.010896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5131 %
Double Excitation Contribution (+/-): 0.0757 % / 0.4112 %
||T1||/||T2|| : 14.2955
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 | | -0.452944 |
| 3 1 | 2 3 | 32 | | 0.881781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017160 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014457 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016496 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024124 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.024529 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.018647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1782 %
Double Excitation Contribution (+/-): 0.5883 % / 1.2335 %
||T1||/||T2|| : 7.3410
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 | | -0.879359 |
| 3 1 | 2 2 | 17 | | -0.396113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035603 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.033221 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198170
Printed all double excitations greater than 0.026995
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5707346396 15.5304795609
2 0.5720468758 15.5661873245
3 0.6147066972 16.7270201132
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.844927918674287
@@ 4 2 -123.843615682467117
@@ 4 3 -123.800955861128642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3070 %
Double Excitation Contribution : 4.6930 %
||T1||/||T2|| : 4.5065
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 | | 0.630095 |
| 2 3 | 2 1 | 35 | | 0.268934 |
| 3 2 | 1 1 | 19 | | -0.630095 |
| 3 2 | 2 1 | 20 | | -0.268934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.052203 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.052203 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.052203 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.052203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6479 %
Double Excitation Contribution : 5.3521 %
||T1||/||T2|| : 4.2053
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 | | 0.628191 |
| 2 3 | 2 1 | 35 | | 0.264894 |
| 3 2 | 1 1 | 19 | | 0.628191 |
| 3 2 | 2 1 | 20 | | 0.264894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.048101 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.060085 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.054071 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.060085 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.054071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194574
Printed all double excitations greater than 0.046269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4445 %
Double Excitation Contribution : 5.5555 %
||T1||/||T2|| : 4.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.967493 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.163709 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.060641 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060641 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060759 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.194365
Printed all double excitations greater than 0.047140
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5505365357 14.9808611940
2 0.5697941282 15.5048869417
3 0.6001787271 16.3316939376
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.865126022624310
@@ 4 2 -123.845868430152819
@@ 4 3 -123.815483831210770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.3643 % / 0.9690 %
||T1||/||T2|| : 8.6024
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 | | 0.601832 |
| 2 3 | 2 1 | 35 | | 0.270203 |
| 3 2 | 1 1 | 19 | | 0.601832 |
| 3 2 | 2 1 | 20 | | 0.270203 |
| 4 1 | 1 3 | 13 | | -0.309295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.023551 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.023551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3101 %
Double Excitation Contribution (+/-): 0.4223 % / 1.2675 %
||T1||/||T2|| : 7.6274
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 | | -0.640302 |
| 2 3 | 2 1 | 35 | | -0.272145 |
| 3 2 | 1 1 | 19 | | 0.640302 |
| 3 2 | 2 1 | 20 | | 0.272145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.029564 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.029564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4851 %
Double Excitation Contribution (+/-): 0.0867 % / 0.4282 %
||T1||/||T2|| : 13.9001
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 | | 0.203878 |
| 3 2 | 1 1 | 19 | | 0.203878 |
| 4 1 | 1 3 | 13 | | 0.945144 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020576 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.020416 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.018693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014351
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 : -124.4156625583030262
Iter. 1: Coupled cluster CCSD energy : -124.4170887027774057
Iter. 2: Coupled cluster CCSD energy : -124.4243881434713899
Iter. 3: Coupled cluster CCSD energy : -124.4245757728597113
Iter. 4: Coupled cluster CCSD energy : -124.4243335829541479
Iter. 5: Coupled cluster CCSD energy : -124.4243703938651606
Iter. 6: Coupled cluster CCSD energy : -124.4243582053574073
Iter. 7: Coupled cluster CCSD energy : -124.4243588144694144
Iter. 8: Coupled cluster CCSD energy : -124.4243590403389277
Iter. 9: Coupled cluster CCSD energy : -124.4243590593533781
Iter. 10: Coupled cluster CCSD energy : -124.4243590195589775
Iter. 11: Coupled cluster CCSD energy : -124.4243590257263463
CCSD energy converged to within 0.10D-07 is -124.424359025726
Final 2-norm of the CC vector function: 5.62229269D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4156625583
Total CCSD energy: -124.4243590257
+--------------------------------------------+
! 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 0.3350719600 9.1177718416
2 0.4001338957 10.8881971707
3 0.4842727465 13.1777317687
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.089287065722900
@@ 1 2 -124.024225130049587
@@ 1 3 -123.940086279178786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4848 %
Double Excitation Contribution : 4.5152 %
||T1||/||T2|| : 4.5986
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 | | 0.959917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087998 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.082589 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.078626 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046948 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.051488 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.051488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3665 %
Double Excitation Contribution : 5.6335 %
||T1||/||T2|| : 4.0928
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 | | 0.952564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061272 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.115260 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.092257 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.059257 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.092257 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.059257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194285
Printed all double excitations greater than 0.047470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4125 %
Double Excitation Contribution : 68.5875 %
||T1||/||T2|| : 0.6768
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 | | 0.476262 |
| 2 2 | 1 1 | 82 | | -0.183546 |
| 3 3 | 1 1 | 97 | | 0.183546 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.378790 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.424695 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.378790 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.424695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.112094
Printed all double excitations greater than 0.165635
--------------------------
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 0.3038623942 8.2685163560
2 0.3534463403 9.6177641624
3 0.5342201760 14.5368704623
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.120496631507933
@@ 1 2 -124.070912685468329
@@ 1 3 -123.890138849709800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0719 %
Double Excitation Contribution (+/-): 0.1381 % / 0.7900 %
||T1||/||T2|| : 10.3319
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 | | 0.962963 |
| 1 1 | 4 3 | 58 | | -0.220478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038412 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037831 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023964 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3546 %
Double Excitation Contribution (+/-): 0.0482 % / 0.5973 %
||T1||/||T2|| : 12.4071
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 | | 0.979977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036607 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025347 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019832 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.019937 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.023217 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.023217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4520 %
Double Excitation Contribution (+/-): 0.5855 % / 0.9625 %
||T1||/||T2|| : 7.9750
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 | | -0.611852 |
| 2 2 | 2 1 | 83 | | -0.298765 |
| 3 3 | 1 1 | 97 | | -0.611852 |
| 3 3 | 2 1 | 98 | | -0.298765 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024884
*******************************************************************************
--------------------------
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 0.2623564194 7.1390813280
2 0.4267906089 11.6135632356
3 0.6376427614 17.3511421694
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.162002606335435
@@ 2 2 -123.997568416838590
@@ 2 3 -123.786716264318827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8602 %
Double Excitation Contribution : 5.1398 %
||T1||/||T2|| : 4.2961
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 | | 0.942679 |
| 2 1 | 2 3 | 32 | | 0.221902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088220 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.061215 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.057368 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097571 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.057368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5653 %
Double Excitation Contribution : 7.4347 %
||T1||/||T2|| : 3.5285
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 | | -0.211321 |
| 2 1 | 2 3 | 32 | | 0.927176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077387 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.191542 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056732 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.061106 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.066713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192422
Printed all double excitations greater than 0.054533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3341 %
Double Excitation Contribution : 66.6659 %
||T1||/||T2|| : 0.7071
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 | | 0.505267 |
| 2 1 | 3 3 | 33 | | -0.225227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.598633 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.472883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.115471
Printed all double excitations greater than 0.163298
*******************************************************************************
--------------------------
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 0.1623806341 4.4186018219
2 0.4037879410 10.9876288032
3 0.6314256531 17.1819660468
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.261978391658417
@@ 2 2 -124.020571084679858
@@ 2 3 -123.792933372618236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.0633 % / 0.4515 %
||T1||/||T2|| : 13.9024
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 | | 0.884436 |
| 2 1 | 2 3 | 32 | | 0.456244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024460 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024386 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0055 %
Double Excitation Contribution (+/-): 0.0899 % / 0.9047 %
||T1||/||T2|| : 9.9774
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 | | -0.448916 |
| 2 1 | 2 3 | 32 | | 0.881204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021791 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022207 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.025471 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041856 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038857 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2386 %
Double Excitation Contribution (+/-): 0.4095 % / 28.3519 %
||T1||/||T2|| : 1.5738
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 | | -0.826610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.404388 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.118848 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.294047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.168806
Printed all double excitations greater than 0.107259
*******************************************************************************
--------------------------
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 0.2623564194 7.1390813280
2 0.4267906089 11.6135632356
3 0.6376427614 17.3511421694
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.162002606335435
@@ 3 2 -123.997568416838590
@@ 3 3 -123.786716264318827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8602 %
Double Excitation Contribution : 5.1398 %
||T1||/||T2|| : 4.2961
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 | | 0.942679 |
| 3 1 | 2 3 | 32 | | 0.221902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088220 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.061215 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.057368 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097571 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.057368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5653 %
Double Excitation Contribution : 7.4347 %
||T1||/||T2|| : 3.5285
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 | | -0.211321 |
| 3 1 | 2 3 | 32 | | 0.927176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077387 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.191542 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056732 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.061106 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.066713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192422
Printed all double excitations greater than 0.054533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3341 %
Double Excitation Contribution : 66.6659 %
||T1||/||T2|| : 0.7071
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 | | 0.505267 |
| 3 1 | 3 3 | 33 | | -0.225227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.598633 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.472883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.115471
Printed all double excitations greater than 0.163298
*******************************************************************************
--------------------------
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 0.1623806341 4.4186018219
2 0.4037879410 10.9876288032
3 0.6314256531 17.1819660468
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.261978391658417
@@ 3 2 -124.020571084679858
@@ 3 3 -123.792933372618236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.0633 % / 0.4515 %
||T1||/||T2|| : 13.9024
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 | | 0.884436 |
| 3 1 | 2 3 | 32 | | 0.456244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024460 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024386 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0055 %
Double Excitation Contribution (+/-): 0.0899 % / 0.9047 %
||T1||/||T2|| : 9.9774
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 | | -0.448916 |
| 3 1 | 2 3 | 32 | | 0.881204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021791 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022207 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.025471 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041856 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038857 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2386 %
Double Excitation Contribution (+/-): 0.4095 % / 28.3519 %
||T1||/||T2|| : 1.5738
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 | | -0.826610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.404388 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.118848 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.294047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.168806
Printed all double excitations greater than 0.107259
*******************************************************************************
--------------------------
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 0.4842736253 13.1777556805
2 0.5724483778 15.5771127499
3 0.5804046123 15.7936129014
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.940085400437340
@@ 4 2 -123.851910647881269
@@ 4 3 -123.843954413467898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1733 %
Double Excitation Contribution : 75.8267 %
||T1||/||T2|| : 0.5646
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 | | -0.161007 |
| 3 2 | 1 1 | 19 | | -0.161007 |
| 4 1 | 1 3 | 13 | | -0.417796 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.664549 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.372569 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.372569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.098333
Printed all double excitations greater than 0.174157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1657 %
Double Excitation Contribution : 5.8343 %
||T1||/||T2|| : 4.0175
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 | | 0.620987 |
| 2 3 | 2 1 | 35 | | 0.276828 |
| 3 2 | 1 1 | 19 | | -0.620987 |
| 3 2 | 2 1 | 20 | | -0.276828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.043070 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.043070 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 2388 | -0.030540 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | -0.010321 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | 2465 | 0.011945 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | 2466 | -0.020919 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | 54 | -0.011666 |
| 1 2 3 1 | 8 1 1 1 | 59 1 | 59 | 0.010265 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.011666 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | 76 | 0.010265 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | 0.030540 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.020919 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | -0.030540 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.020919 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.011666 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | 3745 | -0.010265 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | 4088 | -0.011945 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 4165 | -0.030540 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | 4166 | -0.020919 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.010321 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | 4603 | -0.011666 |
| 3 1 1 2 | 1 20 1 1 | 1 65 | 4993 | 0.010265 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.011932 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | 8113 | 0.016276 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | 8115 | 0.009723 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | 8117 | 0.019818 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.045730 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | 0.028302 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.029511 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.028987 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | 0.021709 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | 8250 | -0.013628 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | 0.014515 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | 8252 | 0.016176 |
| 4 1 1 1 | 2 26 1 2 | 2 53 | 8582 | 0.010112 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | 9782 | -0.019818 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.045730 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | -0.026966 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.025487 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.023059 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | -0.010675 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.045730 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | -0.028302 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.029511 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | 9893 | -0.011686 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.021552 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.018086 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | -0.011523 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | -0.021935 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.013628 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.029551 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.013639 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.045730 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | 0.026966 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.025487 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | 8228 | 0.011686 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.020216 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.018086 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | 0.012966 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | 9753 | -0.014179 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | 9755 | 0.011010 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.029974 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.010435 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.021935 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | -0.022362 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | 9807 | 0.012827 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | 0.017074 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | 9809 | -0.012978 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.029551 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.013639 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.020216 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.018086 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.012966 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | 0.021935 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.013628 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | 8088 | 0.014179 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | 8090 | -0.011010 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.029974 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.010435 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.021935 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.022362 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | 8142 | -0.012827 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | -0.017074 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | 8144 | 0.012978 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.023059 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | 0.010675 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.021552 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.018086 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | 0.011523 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.011932 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | 9778 | -0.016276 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | 9780 | -0.009723 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.028987 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | -0.021709 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | 9915 | -0.013628 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.014515 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | 9917 | -0.016176 |
| 2 2 3 2 | 2 6 1 1 | 35 87 | 10247 | -0.010112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194078
Printed all double excitations greater than 0.009662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9181 %
Double Excitation Contribution : 9.0819 %
||T1||/||T2|| : 3.1640
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 | | 0.586559 |
| 2 3 | 2 1 | 35 | | 0.257784 |
| 3 2 | 1 1 | 19 | | 0.586559 |
| 3 2 | 2 1 | 20 | | 0.257784 |
| 4 1 | 1 3 | 13 | | -0.273479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.149822 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.078528 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.078528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060272
*******************************************************************************
--------------------------
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 0.4874336079 13.2637431827
2 0.5517870789 15.0148902070
3 0.5820500272 15.8383869195
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.936925417780756
@@ 4 2 -123.872571946790686
@@ 4 3 -123.842308998529433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5152 %
Double Excitation Contribution (+/-): 0.5647 % / 70.9201 %
||T1||/||T2|| : 0.6316
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 | | -0.341891 |
| 2 3 | 2 1 | 35 | | -0.154742 |
| 3 2 | 1 1 | 19 | | 0.341891 |
| 3 2 | 2 1 | 20 | | 0.154742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.639477 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.360997 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.360997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.106799
Printed all double excitations greater than 0.169097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.3653 % / 1.1973 %
||T1||/||T2|| : 7.9368
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 | | 0.599785 |
| 2 3 | 2 1 | 35 | | 0.281137 |
| 3 2 | 1 1 | 19 | | 0.599785 |
| 3 2 | 2 1 | 20 | | 0.281137 |
| 4 1 | 1 3 | 13 | | -0.287352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009506 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009506 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.013928 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.007391 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.006891 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.009563 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005040 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005689 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.006294 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.010935 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.005086 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.007261 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.006294 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.010935 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.005086 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.007261 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005689 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.006891 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.013928 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.009563 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.007391 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005040 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.005807 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.006037 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.007946 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.008561 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.009741 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.021300 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.012909 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.014216 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011843 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.014801 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.010505 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006435 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.009925 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.007791 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.007900 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.008561 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.009741 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.016719 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.010765 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011467 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.010833 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.021300 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.012909 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.014216 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.006062 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.007803 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.008072 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005442 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006605 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.006969 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.014638 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.006767 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.016719 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.010765 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008828 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011467 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.006062 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009425 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007644 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.006395 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.006875 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.005371 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.015730 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.015270 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.007007 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.010083 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.016343 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.011170 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.005950 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.006041 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.006001 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007906 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.007030 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.006311 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.014638 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.006767 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009425 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007644 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.006395 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.008346 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.008761 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.009480 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006605 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.006969 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.006875 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.005371 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.015730 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.015270 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.007007 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.010083 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.016343 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.011170 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.005950 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.006041 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.006001 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007906 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.007030 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.006311 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009225 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.010833 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.007803 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.008072 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005442 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.005807 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.006037 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.007946 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011843 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.014801 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.010505 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.006435 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.009925 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.007791 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.007900 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008828 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.005000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0800 %
Double Excitation Contribution (+/-): 0.3717 % / 4.5483 %
||T1||/||T2|| : 4.3960
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 | | -0.622100 |
| 2 3 | 2 1 | 35 | | -0.280753 |
| 3 2 | 1 1 | 19 | | 0.622100 |
| 3 2 | 2 1 | 20 | | 0.280753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.139354 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.071908 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.071908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.044362
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 : -124.4243590257263463
Iter. 1: Coupled cluster CC3 energy : -124.4343509857008456
Iter. 2: Coupled cluster CC3 energy : -124.4341931472714293
Iter. 3: Coupled cluster CC3 energy : -124.4345932701433384
Iter. 4: Coupled cluster CC3 energy : -124.4346788228880172
Iter. 5: Coupled cluster CC3 energy : -124.4346665113567525
Iter. 6: Coupled cluster CC3 energy : -124.4346668782063006
Iter. 7: Coupled cluster CC3 energy : -124.4346672922835921
Iter. 8: Coupled cluster CC3 energy : -124.4346671573160563
Iter. 9: Coupled cluster CC3 energy : -124.4346671732332084
Iter. 10: Coupled cluster CC3 energy : -124.4346671685483301
CC3 energy converged to within 0.10D-07 is -124.434667168548
Final 2-norm of the CC vector function: 2.36826974D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4243590257
Total CC3 energy: -124.4346671685
+--------------------------------------------+
! 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= 0.484273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3303885740 8.9903304252
2 0.3976311420 10.8200937796
3 0.4558786191 12.4050882580
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.104278594565173
@@ 1 2 -124.037036026517484
@@ 1 3 -123.978788549425957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6653 %
Double Excitation Contribution : 5.3347 %
||T1||/||T2|| : 4.2125
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 | | 0.956139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097295 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085714 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.080636 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050097 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061391 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194592
Printed all double excitations greater than 0.046194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2867 %
Double Excitation Contribution : 6.7133 %
||T1||/||T2|| : 3.7277
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 | | 0.948604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063120 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118146 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.108244 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.063304 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.108244 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.063304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193170
Printed all double excitations greater than 0.051820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8944 %
Double Excitation Contribution : 77.1056 %
||T1||/||T2|| : 0.5449
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 | | 0.413024 |
| 2 2 | 1 1 | 82 | | -0.148161 |
| 3 3 | 1 1 | 97 | | 0.148161 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.407053 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.447974 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.407053 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.447974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.095696
Printed all double excitations greater than 0.175620
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= 0.455879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330476 8.992705
2 0.397674 10.821253
3 0.456147 12.412385
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= 0.456147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330475 8.992687
2 0.397673 10.821245
3 0.456145 12.412329
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 -123.978522472709443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6735 %
Double Excitation Contribution : 5.3265 %
||T1||/||T2|| : 4.2159
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 | | 0.956176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097179 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085669 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.080635 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050062 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061312 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2919 %
Double Excitation Contribution : 6.7081 %
||T1||/||T2|| : 3.7293
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 | | 0.948606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063101 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118107 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.108195 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.063293 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.108195 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.063293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193176
Printed all double excitations greater than 0.051800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9465 %
Double Excitation Contribution : 77.0535 %
||T1||/||T2|| : 0.5457
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 | | 0.413539 |
| 2 2 | 1 1 | 82 | | -0.148279 |
| 3 3 | 1 1 | 97 | | 0.148279 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.406805 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.447911 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.406805 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.447911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.095805
Printed all double excitations greater than 0.175560
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= 0.397673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330647 8.997367
2 0.397760 10.823605
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.036906977315127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6936 %
Double Excitation Contribution : 5.3064 %
||T1||/||T2|| : 4.2244
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 | | 0.956268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096941 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085574 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.080586 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050000 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061078 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194621
Printed all double excitations greater than 0.046071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3166 %
Double Excitation Contribution : 6.6834 %
||T1||/||T2|| : 3.7366
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 | | 0.948685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063042 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118034 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.107883 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.063210 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.107883 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.063210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193201
Printed all double excitations greater than 0.051705
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330836 9.002506
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330836 9.002495
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.103831551073384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7140 %
Double Excitation Contribution : 5.2860 %
||T1||/||T2|| : 4.2329
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 | | 0.956369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096693 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085476 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.080562 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049928 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.060849 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.060849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045983
--------------------------
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= 0.534220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994452575 8.1483199512
2 0.3525642280 9.5937606668
3 0.5331741901 14.5084077365
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.135221911065969
@@ 1 2 -124.082102940548026
@@ 1 3 -123.901492978491845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8829 %
Double Excitation Contribution (+/-): 0.1744 % / 0.9427 %
||T1||/||T2|| : 9.4082
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 | | 0.963706 |
| 1 1 | 4 3 | 58 | | -0.216341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040577 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039370 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028584 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2569 %
Double Excitation Contribution (+/-): 0.0600 % / 0.6831 %
||T1||/||T2|| : 11.5571
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 | | 0.981301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038559 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025669 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020603 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.019909 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.025434 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.025434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8501 %
Double Excitation Contribution (+/-): 0.8833 % / 1.2666 %
||T1||/||T2|| : 6.7464
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 | | -0.609025 |
| 2 2 | 2 1 | 83 | | -0.298865 |
| 3 3 | 1 1 | 97 | | -0.609025 |
| 3 3 | 2 1 | 98 | | -0.298865 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.043832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029325
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= 0.533174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299447 8.148377
2 0.352565 9.593778
3 0.533171 14.508333
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.901495725211390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8829 %
Double Excitation Contribution (+/-): 0.1744 % / 0.9427 %
||T1||/||T2|| : 9.4082
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 | | 0.963706 |
| 1 1 | 4 3 | 58 | | -0.216341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040577 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039370 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028584 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2569 %
Double Excitation Contribution (+/-): 0.0600 % / 0.6831 %
||T1||/||T2|| : 11.5571
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 | | 0.981300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038559 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025669 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020603 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.019909 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.025434 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.025434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8501 %
Double Excitation Contribution (+/-): 0.8833 % / 1.2666 %
||T1||/||T2|| : 6.7464
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 | | -0.609025 |
| 2 2 | 2 1 | 83 | | -0.298865 |
| 3 3 | 1 1 | 97 | | -0.609025 |
| 3 3 | 2 1 | 98 | | -0.298865 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.043832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029325
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= 0.352565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299946 8.161935
2 0.352746 9.598713
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= 0.352746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299945 8.161926
2 0.352746 9.598710
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 -124.081921037702855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8952 %
Double Excitation Contribution (+/-): 0.1721 % / 0.9327 %
||T1||/||T2|| : 9.4614
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 | | 0.963645 |
| 1 1 | 4 3 | 58 | | -0.216640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040400 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039298 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028285 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2626 %
Double Excitation Contribution (+/-): 0.0593 % / 0.6781 %
||T1||/||T2|| : 11.6024
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 | | 0.981197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038428 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025654 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020551 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.019899 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.025335 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.025335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017174
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300076 8.165490
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300076 8.165484
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 -124.134591128963393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8980 %
Double Excitation Contribution (+/-): 0.1715 % / 0.9304 %
||T1||/||T2|| : 9.4735
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 | | 0.963652 |
| 1 1 | 4 3 | 58 | | -0.216667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040356 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039266 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028227 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020995
*******************************************************************************
--------------------------
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= 0.637643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2596877503 7.0664631493
2 0.4240562876 11.5391585689
3 0.6042398297 16.4422021605
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.174979418200067
@@ 2 2 -124.010610880935076
@@ 2 3 -123.830427338864112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1747 %
Double Excitation Contribution : 5.8253 %
||T1||/||T2|| : 4.0208
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 | | 0.940709 |
| 2 1 | 2 3 | 32 | | 0.215352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.097969 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063582 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.059060 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101695 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2521 %
Double Excitation Contribution : 8.7479 %
||T1||/||T2|| : 3.2298
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 | | -0.203901 |
| 2 1 | 2 3 | 32 | | 0.921976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088266 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.209189 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.059815 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.070680 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.069153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1760 %
Double Excitation Contribution : 86.8240 %
||T1||/||T2|| : 0.3896
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 | | 0.269751 |
| 2 1 | 1 3 | 31 | | 0.073669 |
| 2 1 | 3 3 | 33 | | -0.215383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.699802 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.524891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.072598
Printed all double excitations greater than 0.186359
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= 0.604240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259766 7.068600
2 0.424126 11.541053
3 0.604726 16.455420
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= 0.604726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259765 7.068572
2 0.424125 11.541028
3 0.604719 16.455233
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.829948453899419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1829 %
Double Excitation Contribution : 5.8171 %
||T1||/||T2|| : 4.0237
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 | | 0.940735 |
| 2 1 | 2 3 | 32 | | 0.215414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.097835 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063531 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.059037 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101654 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2672 %
Double Excitation Contribution : 8.7328 %
||T1||/||T2|| : 3.2328
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 | | -0.203960 |
| 2 1 | 2 3 | 32 | | 0.922041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088069 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.209011 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.059789 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.070644 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.069132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191068
Printed all double excitations greater than 0.059103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2864 %
Double Excitation Contribution : 86.7136 %
||T1||/||T2|| : 0.3914
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 | | 0.271244 |
| 2 1 | 1 3 | 31 | | 0.073739 |
| 2 1 | 3 3 | 33 | | -0.215874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.699056 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.524809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.072901
Printed all double excitations greater than 0.186240
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= 0.424125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260156 7.079204
2 0.424470 11.550418
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= 0.424470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260155 7.079187
2 0.424469 11.550403
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 -124.010197668744837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2269 %
Double Excitation Contribution : 5.7731 %
||T1||/||T2|| : 4.0400
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 | | 0.940888 |
| 2 1 | 2 3 | 32 | | 0.215758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.097187 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063418 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.058922 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101473 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.058922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3552 %
Double Excitation Contribution : 8.6448 %
||T1||/||T2|| : 3.2508
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 | | -0.204269 |
| 2 1 | 2 3 | 32 | | 0.922426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087145 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.207878 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.059614 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.070149 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.069038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.191160
Printed all double excitations greater than 0.058804
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260468 7.087702
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260468 7.087688
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 -124.174199426476477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2614 %
Double Excitation Contribution : 5.7386 %
||T1||/||T2|| : 4.0529
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 | | 0.941028 |
| 2 1 | 2 3 | 32 | | 0.215937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096679 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063336 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.058831 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101325 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194177
Printed all double excitations greater than 0.047911
*******************************************************************************
--------------------------
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= 0.631426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619334361 4.4064329458
2 0.4014368968 10.9236536341
3 0.5997365246 16.3196609959
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.272733732460509
@@ 2 2 -124.033230271778265
@@ 2 3 -123.834930643938833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3988 %
Double Excitation Contribution (+/-): 0.0749 % / 0.5263 %
||T1||/||T2|| : 12.8581
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 | | 0.886656 |
| 2 1 | 2 3 | 32 | | 0.451179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027413 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025248 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8412 %
Double Excitation Contribution (+/-): 0.1152 % / 1.0436 %
||T1||/||T2|| : 9.2357
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 | | -0.443721 |
| 2 1 | 2 3 | 32 | | 0.882979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022401 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022231 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.031279 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045498 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039776 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.034947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3122 %
Double Excitation Contribution (+/-): 0.6695 % / 68.0183 %
||T1||/||T2|| : 0.6752
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 | | -0.543023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.644113 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.179178 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.439835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.111915
Printed all double excitations greater than 0.165756
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= 0.599737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161968 4.407363
2 0.401495 10.925227
3 0.600199 16.332241
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= 0.600199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161967 4.407350
2 0.401494 10.925212
3 0.600194 16.332113
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.834473027982966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0749 % / 0.5261 %
||T1||/||T2|| : 12.8602
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 | | 0.886630 |
| 2 1 | 2 3 | 32 | | 0.451233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027390 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025246 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
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 : 10.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8429 %
Double Excitation Contribution (+/-): 0.1149 % / 1.0422 %
||T1||/||T2|| : 9.2424
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 | | -0.443777 |
| 2 1 | 2 3 | 32 | | 0.882961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022384 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022234 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.031235 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045461 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039773 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.034938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6194 %
Double Excitation Contribution (+/-): 0.6649 % / 67.7157 %
||T1||/||T2|| : 0.6800
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 | | -0.545728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.642412 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.178963 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.439161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.112462
Printed all double excitations greater than 0.165385
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= 0.401494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162238 4.414729
2 0.401848 10.934833
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= 0.401848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162238 4.414721
2 0.401847 10.934823
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 -124.032819792210034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.0741 % / 0.5211 %
||T1||/||T2|| : 12.9232
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 | | 0.886478 |
| 2 1 | 2 3 | 32 | | 0.451580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027207 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025165 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
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 : 10.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8550 %
Double Excitation Contribution (+/-): 0.1130 % / 1.0320 %
||T1||/||T2|| : 9.2917
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 | | -0.444176 |
| 2 1 | 2 3 | 32 | | 0.882826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022273 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022206 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.030838 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045252 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039706 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.034889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021401
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162510 4.422131
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162510 4.422126
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 -124.272157041511207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4103 %
Double Excitation Contribution (+/-): 0.0735 % / 0.5163 %
||T1||/||T2|| : 12.9836
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 | | 0.886370 |
| 2 1 | 2 3 | 32 | | 0.451840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027028 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025094 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015359
*******************************************************************************
--------------------------
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= 0.637643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2596877503 7.0664631493
2 0.4240562876 11.5391585689
3 0.6042398297 16.4422021605
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.174979418200067
@@ 3 2 -124.010610880935062
@@ 3 3 -123.830427338864112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1747 %
Double Excitation Contribution : 5.8253 %
||T1||/||T2|| : 4.0208
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 | | 0.940709 |
| 3 1 | 2 3 | 32 | | 0.215352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.097969 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063582 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.059060 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101695 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2521 %
Double Excitation Contribution : 8.7479 %
||T1||/||T2|| : 3.2298
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 | | -0.203901 |
| 3 1 | 2 3 | 32 | | 0.921976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088266 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.209189 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.059815 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.070680 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.069153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1760 %
Double Excitation Contribution : 86.8240 %
||T1||/||T2|| : 0.3896
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 | | 0.269751 |
| 3 1 | 1 3 | 31 | | 0.073669 |
| 3 1 | 3 3 | 33 | | -0.215383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.699802 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.524891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.072598
Printed all double excitations greater than 0.186359
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= 0.604240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259766 7.068600
2 0.424126 11.541053
3 0.604726 16.455420
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= 0.604726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259765 7.068572
2 0.424125 11.541028
3 0.604719 16.455233
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.829948453899419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1829 %
Double Excitation Contribution : 5.8171 %
||T1||/||T2|| : 4.0237
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 | | 0.940735 |
| 3 1 | 2 3 | 32 | | 0.215414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.097835 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063531 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.059037 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101654 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2672 %
Double Excitation Contribution : 8.7328 %
||T1||/||T2|| : 3.2328
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 | | -0.203960 |
| 3 1 | 2 3 | 32 | | 0.922041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088069 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.209011 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.059789 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.070644 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.069132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191068
Printed all double excitations greater than 0.059103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2864 %
Double Excitation Contribution : 86.7136 %
||T1||/||T2|| : 0.3914
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 | | 0.271244 |
| 3 1 | 1 3 | 31 | | 0.073739 |
| 3 1 | 3 3 | 33 | | -0.215874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.699056 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.524809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.072901
Printed all double excitations greater than 0.186240
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= 0.424125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260156 7.079204
2 0.424470 11.550418
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= 0.424470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260155 7.079187
2 0.424469 11.550403
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 -124.010197668744823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2269 %
Double Excitation Contribution : 5.7731 %
||T1||/||T2|| : 4.0400
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 | | 0.940888 |
| 3 1 | 2 3 | 32 | | 0.215758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.097187 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063418 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.058922 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101473 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.058922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3552 %
Double Excitation Contribution : 8.6448 %
||T1||/||T2|| : 3.2508
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 | | -0.204269 |
| 3 1 | 2 3 | 32 | | 0.922426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087145 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.207878 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.059614 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.070149 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.069038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.191160
Printed all double excitations greater than 0.058804
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260468 7.087702
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260468 7.087688
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 -124.174199426476477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2614 %
Double Excitation Contribution : 5.7386 %
||T1||/||T2|| : 4.0529
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 | | 0.941028 |
| 3 1 | 2 3 | 32 | | 0.215937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096679 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.063336 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.058831 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.101325 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194177
Printed all double excitations greater than 0.047911
*******************************************************************************
--------------------------
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= 0.631426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619334361 4.4064329458
2 0.4014368968 10.9236536341
3 0.5997365246 16.3196609959
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.272733732460509
@@ 3 2 -124.033230271778251
@@ 3 3 -123.834930643938819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3988 %
Double Excitation Contribution (+/-): 0.0749 % / 0.5263 %
||T1||/||T2|| : 12.8581
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 | | 0.886656 |
| 3 1 | 2 3 | 32 | | 0.451179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027413 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025248 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8412 %
Double Excitation Contribution (+/-): 0.1152 % / 1.0436 %
||T1||/||T2|| : 9.2357
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 | | -0.443721 |
| 3 1 | 2 3 | 32 | | 0.882979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022401 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022231 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.031279 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045498 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039776 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.034947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3122 %
Double Excitation Contribution (+/-): 0.6695 % / 68.0183 %
||T1||/||T2|| : 0.6752
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 | | -0.543023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.644113 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.179178 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.439835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.111915
Printed all double excitations greater than 0.165756
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= 0.599737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161968 4.407363
2 0.401495 10.925227
3 0.600199 16.332241
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= 0.600199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161967 4.407350
2 0.401494 10.925212
3 0.600194 16.332113
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.834473027982966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0749 % / 0.5261 %
||T1||/||T2|| : 12.8602
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 | | 0.886630 |
| 3 1 | 2 3 | 32 | | 0.451233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027390 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025246 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
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 : 10.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8429 %
Double Excitation Contribution (+/-): 0.1149 % / 1.0422 %
||T1||/||T2|| : 9.2424
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 | | -0.443777 |
| 3 1 | 2 3 | 32 | | 0.882961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022384 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022234 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.031235 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045461 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039773 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.034938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6194 %
Double Excitation Contribution (+/-): 0.6649 % / 67.7157 %
||T1||/||T2|| : 0.6800
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 | | -0.545728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.642412 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.178963 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.439161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.112462
Printed all double excitations greater than 0.165385
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= 0.401494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162238 4.414729
2 0.401848 10.934833
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= 0.401848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162238 4.414721
2 0.401847 10.934823
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 -124.032819792210020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.0741 % / 0.5211 %
||T1||/||T2|| : 12.9232
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 | | 0.886478 |
| 3 1 | 2 3 | 32 | | 0.451580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027207 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025165 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
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 : 10.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8550 %
Double Excitation Contribution (+/-): 0.1130 % / 1.0320 %
||T1||/||T2|| : 9.2917
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 | | -0.444176 |
| 3 1 | 2 3 | 32 | | 0.882826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022273 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022206 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.030838 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045252 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039706 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.034889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021401
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162510 4.422131
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162510 4.422126
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 -124.272157041511207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4103 %
Double Excitation Contribution (+/-): 0.0735 % / 0.5163 %
||T1||/||T2|| : 12.9836
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 | | 0.886370 |
| 3 1 | 2 3 | 32 | | 0.451840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027028 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025094 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015359
*******************************************************************************
--------------------------
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= 0.580405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4549344556 12.3793962619
2 0.5687134945 15.4754814031
3 0.5761112815 15.6767854292
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.979732712939949
@@ 4 2 -123.865953674088658
@@ 4 3 -123.858555887025588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8523 %
Double Excitation Contribution : 83.1477 %
||T1||/||T2|| : 0.4502
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 | | -0.127192 |
| 3 2 | 1 1 | 19 | | -0.127192 |
| 4 1 | 1 3 | 13 | | -0.354259 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.702989 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.386270 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.386270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.082103
Printed all double excitations greater than 0.182371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8733 %
Double Excitation Contribution : 8.1267 %
||T1||/||T2|| : 3.3623
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 | | 0.611963 |
| 2 3 | 2 1 | 35 | | 0.276722 |
| 3 2 | 1 1 | 19 | | -0.611963 |
| 3 2 | 2 1 | 20 | | -0.276722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.059016 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.059016 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.059016 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.059016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.191701
Printed all double excitations greater than 0.057015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8480 %
Double Excitation Contribution : 10.1520 %
||T1||/||T2|| : 2.9749
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 | | 0.592734 |
| 2 3 | 2 1 | 35 | | 0.265669 |
| 3 2 | 1 1 | 19 | | 0.592734 |
| 3 2 | 2 1 | 20 | | 0.265669 |
| 4 1 | 1 3 | 13 | | -0.202701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.126077 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064438 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.189576
Printed all double excitations greater than 0.063725
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= 0.576111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454978 12.380575
2 0.568723 15.475735
3 0.576114 15.676870
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.858552771952674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8530 %
Double Excitation Contribution : 83.1470 %
||T1||/||T2|| : 0.4502
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 | | -0.127208 |
| 3 2 | 1 1 | 19 | | -0.127208 |
| 4 1 | 1 3 | 13 | | -0.354254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.702986 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.386269 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.386269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.082105
Printed all double excitations greater than 0.182370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8767 %
Double Excitation Contribution : 8.1233 %
||T1||/||T2|| : 3.3631
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 | | 0.611981 |
| 2 3 | 2 1 | 35 | | 0.276714 |
| 3 2 | 1 1 | 19 | | -0.611981 |
| 3 2 | 2 1 | 20 | | -0.276714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058991 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.058991 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.058991 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.191705
Printed all double excitations greater than 0.057003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8465 %
Double Excitation Contribution : 10.1535 %
||T1||/||T2|| : 2.9747
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 | | 0.592726 |
| 2 3 | 2 1 | 35 | | 0.265665 |
| 3 2 | 1 1 | 19 | | 0.592726 |
| 3 2 | 2 1 | 20 | | 0.265665 |
| 4 1 | 1 3 | 13 | | -0.202721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.126117 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064437 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.189575
Printed all double excitations greater than 0.063729
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= 0.568723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455053 12.382633
2 0.568736 15.476089
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.865931332600908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8630 %
Double Excitation Contribution : 83.1370 %
||T1||/||T2|| : 0.4504
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 | | -0.127244 |
| 3 2 | 1 1 | 19 | | -0.127244 |
| 4 1 | 1 3 | 13 | | -0.354364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.702915 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.386275 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.386275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.082129
Printed all double excitations greater than 0.182359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8831 %
Double Excitation Contribution : 8.1169 %
||T1||/||T2|| : 3.3645
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 | | 0.612009 |
| 2 3 | 2 1 | 35 | | 0.276709 |
| 3 2 | 1 1 | 19 | | -0.612009 |
| 3 2 | 2 1 | 20 | | -0.276709 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058946 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.058946 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.058946 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056981
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456154 12.412593
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456144 12.412304
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.978523365229563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0611 %
Double Excitation Contribution : 82.9389 %
||T1||/||T2|| : 0.4535
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 | | -0.127809 |
| 3 2 | 1 1 | 19 | | -0.127809 |
| 4 1 | 1 3 | 13 | | -0.356628 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.701566 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.386218 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.386218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.082610
Printed all double excitations greater than 0.182142
*******************************************************************************
--------------------------
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= 0.582050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4521047405 12.3023957976
2 0.5495369271 14.9536604605
3 0.5756755861 15.6649295542
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.982562428021737
@@ 4 2 -123.885130241463827
@@ 4 3 -123.858991582429880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0263 %
Double Excitation Contribution (+/-): 0.8102 % / 83.1635 %
||T1||/||T2|| : 0.4369
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 | | -0.256155 |
| 2 3 | 2 1 | 35 | | -0.116210 |
| 3 2 | 1 1 | 19 | | 0.256155 |
| 3 2 | 2 1 | 20 | | 0.116210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.695969 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.388060 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.388060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.080066
Printed all double excitations greater than 0.183274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8152 %
Double Excitation Contribution (+/-): 0.5092 % / 1.6757 %
||T1||/||T2|| : 6.6910
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 | | 0.595318 |
| 2 3 | 2 1 | 35 | | 0.281501 |
| 3 2 | 1 1 | 19 | | 0.595318 |
| 3 2 | 2 1 | 20 | | 0.281501 |
| 4 1 | 1 3 | 13 | | -0.294953 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009629 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009629 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.016290 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.008705 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.008332 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.011024 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006058 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.007180 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.013018 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008406 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.007180 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.013018 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008406 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006058 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.008332 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.016290 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.011024 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.008705 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.006265 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.007184 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.007485 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.009517 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.009352 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.010542 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027737 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.016534 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016043 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015202 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.019830 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.012300 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.007712 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011624 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009530 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008939 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.009352 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.010542 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022623 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014227 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.013187 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011814 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027737 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.016534 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016043 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.006655 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.010602 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010431 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.006237 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007896 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.008236 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.015795 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007593 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022623 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014227 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010767 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.013187 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.006655 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.012497 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009857 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.007299 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.007206 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.020552 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.021275 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.009215 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.006116 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.012240 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.019299 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.013760 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.006896 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007103 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.006690 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.008802 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.007695 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.006921 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.015795 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007593 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.012497 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009857 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.007299 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.008940 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.009216 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.009827 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007896 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.008236 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.007206 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.020552 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.021275 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.009215 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.006116 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.012240 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.019299 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.013760 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.006896 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007103 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.006690 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.008802 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.007695 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.006921 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010388 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011814 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.010602 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010431 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.006237 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.006265 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007184 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.007485 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.009517 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015202 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.019830 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.012300 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.007712 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011624 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009530 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008939 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010767 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.005912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9333 %
Double Excitation Contribution (+/-): 0.5333 % / 3.5334 %
||T1||/||T2|| : 4.8570
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 | | -0.623644 |
| 2 3 | 2 1 | 35 | | -0.285168 |
| 3 2 | 1 1 | 19 | | 0.623644 |
| 3 2 | 2 1 | 20 | | 0.285168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.096397 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.047239 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.047239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040332
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= 0.575676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452181 12.304468
2 0.549550 14.954018
3 0.575666 15.664672
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.859001065392377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0376 %
Double Excitation Contribution (+/-): 0.8100 % / 83.1524 %
||T1||/||T2|| : 0.4370
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 | | -0.256242 |
| 2 3 | 2 1 | 35 | | -0.116259 |
| 3 2 | 1 1 | 19 | | 0.256242 |
| 3 2 | 2 1 | 20 | | 0.116259 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.695906 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.388050 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.388050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.080094
Printed all double excitations greater than 0.183262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8167 %
Double Excitation Contribution (+/-): 0.5089 % / 1.6744 %
||T1||/||T2|| : 6.6934
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 | | 0.595328 |
| 2 3 | 2 1 | 35 | | 0.281489 |
| 3 2 | 1 1 | 19 | | 0.595328 |
| 3 2 | 2 1 | 20 | | 0.281489 |
| 4 1 | 1 3 | 13 | | -0.294960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009625 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009625 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.016283 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.008700 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.008330 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.011019 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006057 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.007178 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.013014 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008404 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.007178 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.013014 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008404 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006057 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.008330 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.016283 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.011019 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.008700 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.006262 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.007180 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.007481 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.009512 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.009350 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.010538 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027719 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.016526 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016039 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015203 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.019824 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.012294 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.007708 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011619 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009527 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008938 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.009350 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.010538 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022603 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014218 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.013182 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011810 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027719 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.016526 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016039 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.006652 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.010596 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010424 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.006234 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007893 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.008233 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.015792 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007591 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022603 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014218 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010761 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.013182 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.006652 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.012491 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009852 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.007296 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.007205 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.020553 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.021268 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.009212 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.006115 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.012235 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.019290 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.013755 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.006894 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007102 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.006689 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.008801 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.007693 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.006921 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.015792 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007591 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.012491 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009852 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.007296 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.008937 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.009217 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.009827 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007893 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.008233 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.007205 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.020553 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.021268 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.009212 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.006115 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.012235 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.019290 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.013755 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.006894 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007102 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.006689 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.008801 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.007693 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.006921 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010385 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011810 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.010596 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010424 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.006234 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.006262 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007180 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.007481 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.009512 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015203 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.019824 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.012294 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.007708 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011619 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009527 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008938 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010761 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.005910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9315 %
Double Excitation Contribution (+/-): 0.5332 % / 3.5352 %
||T1||/||T2|| : 4.8558
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 | | -0.623637 |
| 2 3 | 2 1 | 35 | | -0.285168 |
| 3 2 | 1 1 | 19 | | 0.623637 |
| 3 2 | 2 1 | 20 | | 0.285168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.096467 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.047271 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.047271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040341
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= 0.549550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452482 12.312654
2 0.549577 14.954740
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.885090583368623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0808 %
Double Excitation Contribution (+/-): 0.8071 % / 83.1121 %
||T1||/||T2|| : 0.4377
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 | | -0.256576 |
| 2 3 | 2 1 | 35 | | -0.116446 |
| 3 2 | 1 1 | 19 | | 0.256576 |
| 3 2 | 2 1 | 20 | | 0.116446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.695612 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.388073 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.388073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.080202
Printed all double excitations greater than 0.183215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8235 %
Double Excitation Contribution (+/-): 0.5075 % / 1.6690 %
||T1||/||T2|| : 6.7041
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 | | 0.595369 |
| 2 3 | 2 1 | 35 | | 0.281473 |
| 3 2 | 1 1 | 19 | | 0.595369 |
| 3 2 | 2 1 | 20 | | 0.281473 |
| 4 1 | 1 3 | 13 | | -0.294924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009614 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009614 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.016258 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.008686 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.008316 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.011004 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006056 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.007169 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.012994 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008393 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.007169 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.012994 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008393 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006056 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.008316 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.016258 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.011004 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.008686 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.006245 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.007164 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.007467 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.009498 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.009347 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.010535 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027641 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.016484 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016022 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015180 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.019782 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.012269 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.007695 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011600 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009508 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008931 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.009347 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.010535 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022525 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014176 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.013166 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011804 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027641 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.016484 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016022 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.006649 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.010560 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010401 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.006227 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007878 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.008220 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.015785 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007584 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022525 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014176 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010743 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.013166 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.006649 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.012454 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009829 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.007288 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.007205 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.020510 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.021213 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.009186 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.006096 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.012212 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.019255 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.013726 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.006888 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007095 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.006683 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.008795 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.007687 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.006917 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.015785 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007584 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.012454 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009829 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.007288 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.008931 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.009216 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.009827 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007878 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.008220 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.007205 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.020510 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.021213 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.009186 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.006096 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.012212 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.019255 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.013726 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.006888 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007095 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.006683 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.008795 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.007687 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.006917 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010378 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011804 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.010560 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010401 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.006227 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.006245 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007164 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.007467 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.009498 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015180 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.019782 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.012269 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.007695 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011600 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009508 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008931 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010743 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.005901
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453570 12.342262
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453560 12.341993
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.981107269675775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2974 %
Double Excitation Contribution (+/-): 0.7978 % / 82.9048 %
||T1||/||T2|| : 0.4413
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 | | -0.258265 |
| 2 3 | 2 1 | 35 | | -0.117311 |
| 3 2 | 1 1 | 19 | | 0.258265 |
| 3 2 | 2 1 | 20 | | 0.117311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.694411 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.387899 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.387899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.080740
Printed all double excitations greater than 0.182978
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0963733542
Total MP2 energy: -124.4122835442
Total CC2 energy: -124.4156625583
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3341774 | 9.09343 | 73343.469 | 97.34 |
| ^1A1 | 2 | 0.4047120 | 11.01277 | 88824.017 | 97.84 |
| ^1A1 | 3 | 0.5720488 | 15.56624 | 125550.194 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3003618 | 8.17326 | 65921.788 | 99.46 |
| ^3A1 | 2 | 0.3487093 | 9.48886 | 76532.852 | 99.69 |
| ^3A1 | 3 | 0.5349239 | 14.55602 | 117402.228 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2633830 | 7.16702 | 57805.881 | 97.15 |
| ^1B1 | 2 | 0.4302706 | 11.70826 | 94433.479 | 97.10 |
| ^1B1 | 3 | 0.6533691 | 17.77908 | 143397.930 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1577118 | 4.29156 | 34613.733 | 99.70 |
| ^3B1 | 2 | 0.4021037 | 10.94180 | 88251.564 | 99.51 |
| ^3B1 | 3 | 0.6336046 | 17.24126 | 139060.137 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2633830 | 7.16702 | 57805.881 | 97.15 |
| ^1B2 | 2 | 0.4302706 | 11.70826 | 94433.479 | 97.10 |
| ^1B2 | 3 | 0.6533691 | 17.77908 | 143397.930 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1577118 | 4.29156 | 34613.733 | 99.70 |
| ^3B2 | 2 | 0.4021037 | 10.94180 | 88251.564 | 99.51 |
| ^3B2 | 3 | 0.6336046 | 17.24126 | 139060.137 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5707346 | 15.53048 | 125261.773 | 95.31 |
| ^1A2 | 2 | 0.5720469 | 15.56619 | 125549.776 | 94.65 |
| ^1A2 | 3 | 0.6147067 | 16.72702 | 134912.525 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5505365 | 14.98086 | 120828.802 | 98.67 |
| ^3A2 | 2 | 0.5697941 | 15.50489 | 125055.355 | 98.31 |
| ^3A2 | 3 | 0.6001787 | 16.33169 | 131724.004 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0814851225
2 ^1A1 -124.0109505556
3 ^1A1 -123.8436137777
1 ^3A1 -124.1153007900
2 ^3A1 -124.0669532245
3 ^3A1 -123.8807386430
1 ^1B1 -124.1522795818
2 ^1B1 -123.9853919648
3 ^1B1 -123.7622935077
1 ^3B1 -124.2579507872
2 ^3B1 -124.0135588444
3 ^3B1 -123.7820579489
1 ^1B2 -124.1522795818
2 ^1B2 -123.9853919648
3 ^1B2 -123.7622935077
1 ^3B2 -124.2579507872
2 ^3B2 -124.0135588444
3 ^3B2 -123.7820579489
1 ^1A2 -123.8449279187
2 ^1A2 -123.8436156825
3 ^1A2 -123.8009558611
1 ^3A2 -123.8651260226
2 ^3A2 -123.8458684302
3 ^3A2 -123.8154838312
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4156625583
Total CCSD energy: -124.4243590257
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3350720 | 9.11777 | 73539.794 | 95.48 |
| ^1A1 | 2 | 0.4001339 | 10.88820 | 87819.238 | 94.37 |
| ^1A1 | 3 | 0.4842727 | 13.17773 | 106285.582 | 31.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3038624 | 8.26852 | 66690.086 | 99.07 |
| ^3A1 | 2 | 0.3534463 | 9.61776 | 77572.505 | 99.35 |
| ^3A1 | 3 | 0.5342202 | 14.53687 | 117247.775 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2623564 | 7.13908 | 57580.578 | 94.86 |
| ^1B1 | 2 | 0.4267906 | 11.61356 | 93669.711 | 92.57 |
| ^1B1 | 3 | 0.6376428 | 17.35114 | 139946.409 | 33.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1623806 | 4.41860 | 35638.429 | 99.49 |
| ^3B1 | 2 | 0.4037879 | 10.98763 | 88621.209 | 99.01 |
| ^3B1 | 3 | 0.6314257 | 17.18197 | 138581.911 | 71.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2623564 | 7.13908 | 57580.578 | 94.86 |
| ^1B2 | 2 | 0.4267906 | 11.61356 | 93669.711 | 92.57 |
| ^1B2 | 3 | 0.6376428 | 17.35114 | 139946.409 | 33.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1623806 | 4.41860 | 35638.429 | 99.49 |
| ^3B2 | 2 | 0.4037879 | 10.98763 | 88621.209 | 99.01 |
| ^3B2 | 3 | 0.6314257 | 17.18197 | 138581.911 | 71.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4842736 | 13.17776 | 106285.774 | 24.17 |
| ^1A2 | 2 | 0.5724484 | 15.57711 | 125637.896 | 94.17 |
| ^1A2 | 3 | 0.5804046 | 15.79361 | 127384.087 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4874336 | 13.26374 | 106979.310 | 28.52 |
| ^3A2 | 2 | 0.5517871 | 15.01489 | 121103.265 | 98.44 |
| ^3A2 | 3 | 0.5820500 | 15.83839 | 127745.214 | 95.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0892870657
2 ^1A1 -124.0242251300
3 ^1A1 -123.9400862792
1 ^3A1 -124.1204966315
2 ^3A1 -124.0709126855
3 ^3A1 -123.8901388497
1 ^1B1 -124.1620026063
2 ^1B1 -123.9975684168
3 ^1B1 -123.7867162643
1 ^3B1 -124.2619783917
2 ^3B1 -124.0205710847
3 ^3B1 -123.7929333726
1 ^1B2 -124.1620026063
2 ^1B2 -123.9975684168
3 ^1B2 -123.7867162643
1 ^3B2 -124.2619783917
2 ^3B2 -124.0205710847
3 ^3B2 -123.7929333726
1 ^1A2 -123.9400854004
2 ^1A2 -123.8519106479
3 ^1A2 -123.8439544135
1 ^3A2 -123.9369254178
2 ^3A2 -123.8725719468
3 ^3A2 -123.8423089985
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4243590257
Total CC3 energy: -124.4346671685
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3308356 | 9.00250 | 72610.025 | 94.71 |
| ^1A1 | 2 | 0.3977602 | 10.82361 | 87298.271 | 93.32 |
| ^1A1 | 3 | 0.4561447 | 12.41233 | 100112.188 | 22.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3000760 | 8.16548 | 65859.078 | 98.90 |
| ^3A1 | 2 | 0.3527461 | 9.59871 | 77418.826 | 99.26 |
| ^3A1 | 3 | 0.5331714 | 14.50833 | 117017.605 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2604677 | 7.08769 | 57166.061 | 94.26 |
| ^1B1 | 2 | 0.4244695 | 11.55040 | 93160.286 | 91.36 |
| ^1B1 | 3 | 0.6047187 | 16.45523 | 132720.416 | 13.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1625101 | 4.42213 | 35666.850 | 99.41 |
| ^3B1 | 2 | 0.4018474 | 10.93482 | 88195.304 | 98.86 |
| ^3B1 | 3 | 0.6001941 | 16.33211 | 131727.387 | 31.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2604677 | 7.08769 | 57166.061 | 94.26 |
| ^1B2 | 2 | 0.4244695 | 11.55040 | 93160.286 | 91.36 |
| ^1B2 | 3 | 0.6047187 | 16.45523 | 132720.416 | 13.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1625101 | 4.42213 | 35666.850 | 99.41 |
| ^3B2 | 2 | 0.4018474 | 10.93482 | 88195.304 | 98.86 |
| ^3B2 | 3 | 0.6001941 | 16.33211 | 131727.387 | 31.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4561438 | 12.41230 | 100111.992 | 17.06 |
| ^1A2 | 2 | 0.5687358 | 15.47609 | 124823.087 | 91.88 |
| ^1A2 | 3 | 0.5761144 | 15.67687 | 126442.494 | 89.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4535599 | 12.34199 | 99544.891 | 16.30 |
| ^3A2 | 2 | 0.5495766 | 14.95474 | 120618.117 | 97.82 |
| ^3A2 | 3 | 0.5756661 | 15.66467 | 126344.105 | 95.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1038315511
2 ^1A1 -124.0369069773
3 ^1A1 -123.9785224727
1 ^3A1 -124.1345911290
2 ^3A1 -124.0819210377
3 ^3A1 -123.9014957252
1 ^1B1 -124.1741994265
2 ^1B1 -124.0101976687
3 ^1B1 -123.8299484539
1 ^3B1 -124.2721570415
2 ^3B1 -124.0328197922
3 ^3B1 -123.8344730280
1 ^1B2 -124.1741994265
2 ^1B2 -124.0101976687
3 ^1B2 -123.8299484539
1 ^3B2 -124.2721570415
2 ^3B2 -124.0328197922
3 ^3B2 -123.8344730280
1 ^1A2 -123.9785233652
2 ^1A2 -123.8659313326
3 ^1A2 -123.8585527720
1 ^3A2 -123.9811072697
2 ^3A2 -123.8850905834
3 ^3A2 -123.8590010654
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11720.523 1222.803
Date and time (Linux) : Wed Oct 9 16:41:01 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 15 minutes 22 seconds
Total wall time used in DALTON: 20 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 16:41:01 2019
Host name : nazare079.cluster
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