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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:41:33 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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 0.62 seconds
Total CPU time used in HERMIT: 0.65 seconds
Total wall time used in HERMIT: 0.18 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 15:41:33 2019
Host name : nazare065.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
-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 : 0.384 0.077
.-----------------------------------.
| --- 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 15:41:33 2019
Host name : nazare065.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 : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:41:33 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4427512113999512
Iter. 1: Coupled cluster CC2 energy : -124.4426234053351550
Iter. 2: Coupled cluster CC2 energy : -124.4456331372388576
Iter. 3: Coupled cluster CC2 energy : -124.4463413288496270
Iter. 4: Coupled cluster CC2 energy : -124.4462454067838166
Iter. 5: Coupled cluster CC2 energy : -124.4462434369671087
Iter. 6: Coupled cluster CC2 energy : -124.4462490862104431
Iter. 7: Coupled cluster CC2 energy : -124.4462491207975461
Iter. 8: Coupled cluster CC2 energy : -124.4462489751365268
Iter. 9: Coupled cluster CC2 energy : -124.4462489801811671
CC2 energy converged to within 0.10D-07 is -124.446248980181
Final 2-norm of the CC vector function: 8.16873220D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0963733542
Total MP2 energy: -124.4427512114
Total CC2 energy: -124.4462489802
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3343271246 9.0975038390
2 0.4048344914 11.0161068874
3 0.5718490837 15.5608051271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.111921855591206
@@ 1 2 -124.041414488762257
@@ 1 3 -123.874399896465818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3344 %
Double Excitation Contribution : 2.6656 %
||T1||/||T2|| : 6.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.968195 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.073852 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.064556 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.040306 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.039120 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.039326 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.039326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8330 %
Double Excitation Contribution : 2.1670 %
||T1||/||T2|| : 6.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.969699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.039956 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.083199 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.042913 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.042913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4947 %
Double Excitation Contribution : 4.5053 %
||T1||/||T2|| : 4.6039
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 | 136 | | 0.630404 |
| 2 2 | 2 1 | 137 | | 0.267276 |
| 3 3 | 1 1 | 151 | | -0.630404 |
| 3 3 | 2 1 | 152 | | -0.267276 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.057278 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.053094 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.057278 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.053094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3006606522 8.1813925247
2 0.3490093476 9.4970274493
3 0.5346827781 14.5494585045
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.145588327948374
@@ 1 2 -124.097239632620600
@@ 1 3 -123.911566202110521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4532 %
Double Excitation Contribution (+/-): 0.1195 % / 0.4274 %
||T1||/||T2|| : 13.4858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.961647 |
| 1 1 | 4 5 | 112 | | -0.225083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029053 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.026623 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.017563 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.017563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6845 %
Double Excitation Contribution (+/-): 0.0466 % / 0.2690 %
||T1||/||T2|| : 17.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.978786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025240 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013520 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.015405 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.014429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6997 %
Double Excitation Contribution (+/-): 0.5983 % / 0.7020 %
||T1||/||T2|| : 8.7124
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 | 136 | | -0.615793 |
| 2 2 | 2 1 | 137 | | -0.291694 |
| 3 3 | 1 1 | 151 | | -0.615793 |
| 3 3 | 2 1 | 152 | | -0.291694 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.039815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022806
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2628758969 7.1532170294
2 0.4294981276 11.6872385681
3 0.6526109983 17.7584486140
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.183373083305170
@@ 2 2 -124.016750852563973
@@ 2 3 -123.793637981894094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1463 %
Double Excitation Contribution : 2.8537 %
||T1||/||T2|| : 5.8346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.953491 |
| 2 1 | 2 5 | 62 | | 0.226740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.061062 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.047805 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.043887 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.034572 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062306 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.043887 |
+=============================================================================+
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 : 11.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0905 %
Double Excitation Contribution : 2.9095 %
||T1||/||T2|| : 5.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.228724 |
| 2 1 | 2 5 | 62 | | 0.948014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063284 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.101884 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.040625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5560 %
Double Excitation Contribution : 5.4440 %
||T1||/||T2|| : 4.1676
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 | 76 | | -0.230399 |
| 2 1 | 1 4 | 46 | | -0.871853 |
| 2 1 | 2 4 | 47 | | -0.335940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.050984 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081329 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046665
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575172039 4.2862611550
2 0.4019581708 10.9378382224
3 0.6329648129 17.2238487140
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.288731776280628
@@ 2 2 -124.044290809366572
@@ 2 3 -123.813284167326017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7004 %
Double Excitation Contribution (+/-): 0.0605 % / 0.2392 %
||T1||/||T2|| : 18.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.884078 |
| 2 1 | 2 5 | 62 | | 0.459164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014912 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017193 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.011221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5102 %
Double Excitation Contribution (+/-): 0.0767 % / 0.4131 %
||T1||/||T2|| : 14.2542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.454411 |
| 2 1 | 2 5 | 62 | | 0.880937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.017190 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024107 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024518 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018652 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014484 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1735 %
Double Excitation Contribution (+/-): 0.5903 % / 1.2362 %
||T1||/||T2|| : 7.3314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.880244 |
| 2 1 | 2 4 | 47 | | -0.398586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.033232 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031246 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027030
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2628758969 7.1532170294
2 0.4294981276 11.6872385681
3 0.6526109983 17.7584486140
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.183373083305170
@@ 3 2 -124.016750852563959
@@ 3 3 -123.793637981894094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1463 %
Double Excitation Contribution : 2.8537 %
||T1||/||T2|| : 5.8346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.953491 |
| 3 1 | 2 5 | 62 | | 0.226740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.061062 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.047805 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.043887 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.034572 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062306 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.043887 |
+=============================================================================+
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 : 11.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0905 %
Double Excitation Contribution : 2.9095 %
||T1||/||T2|| : 5.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.228724 |
| 3 1 | 2 5 | 62 | | 0.948014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063284 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.101884 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.040625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5560 %
Double Excitation Contribution : 5.4440 %
||T1||/||T2|| : 4.1676
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 | 82 | | -0.230399 |
| 3 1 | 1 4 | 46 | | -0.871853 |
| 3 1 | 2 4 | 47 | | -0.335940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.050984 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071961 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046665
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575172039 4.2862611550
2 0.4019581708 10.9378382224
3 0.6329648129 17.2238487140
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.288731776280613
@@ 3 2 -124.044290809366572
@@ 3 3 -123.813284167326017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7004 %
Double Excitation Contribution (+/-): 0.0605 % / 0.2392 %
||T1||/||T2|| : 18.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.884078 |
| 3 1 | 2 5 | 62 | | 0.459164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014912 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017193 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.011221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5102 %
Double Excitation Contribution (+/-): 0.0767 % / 0.4131 %
||T1||/||T2|| : 14.2542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.454411 |
| 3 1 | 2 5 | 62 | | 0.880937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.017190 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016515 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024107 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024518 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018652 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1735 %
Double Excitation Contribution (+/-): 0.5903 % / 1.2362 %
||T1||/||T2|| : 7.3314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.880244 |
| 3 1 | 2 4 | 47 | | -0.398586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035626 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.033232 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027030
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5705280386 15.5248576610
2 0.5718484408 15.5607876312
3 0.6148220210 16.7301582345
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.875720941576276
@@ 4 2 -123.874400539426858
@@ 4 3 -123.831426959167828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3006 %
Double Excitation Contribution : 4.6994 %
||T1||/||T2|| : 4.5033
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 | 46 | | -0.629535 |
| 2 3 | 2 1 | 47 | | -0.270123 |
| 3 2 | 1 1 | 31 | | 0.629535 |
| 3 2 | 2 1 | 32 | | 0.270123 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.052156 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.052156 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.052156 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.052156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6395 %
Double Excitation Contribution : 5.3605 %
||T1||/||T2|| : 4.2018
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 | 46 | | 0.627579 |
| 2 3 | 2 1 | 47 | | 0.266077 |
| 3 2 | 1 1 | 31 | | 0.627579 |
| 3 2 | 2 1 | 32 | | 0.266077 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.048212 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.054017 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.054017 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.060025 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.060025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4405 %
Double Excitation Contribution : 5.5595 %
||T1||/||T2|| : 4.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.967383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.163653 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060639 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.060639 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060749 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.069633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.194361
Printed all double excitations greater than 0.047157
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5503718209 14.9763790771
2 0.5695658537 15.4986752790
3 0.6002295414 16.3330766640
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.895877159271592
@@ 4 2 -123.876683126440298
@@ 4 3 -123.846019438825522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6622 %
Double Excitation Contribution (+/-): 0.3658 % / 0.9720 %
||T1||/||T2|| : 8.5878
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 | 46 | | 0.601882 |
| 2 3 | 2 1 | 47 | | 0.271495 |
| 3 2 | 1 1 | 31 | | 0.601882 |
| 3 2 | 2 1 | 32 | | 0.271495 |
| 4 1 | 1 5 | 25 | | -0.306595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.023551 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3076 %
Double Excitation Contribution (+/-): 0.4233 % / 1.2691 %
||T1||/||T2|| : 7.6214
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 | 46 | | -0.639740 |
| 2 3 | 2 1 | 47 | | -0.273368 |
| 3 2 | 1 1 | 31 | | 0.639740 |
| 3 2 | 2 1 | 32 | | 0.273368 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.029534 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.029534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4852 %
Double Excitation Contribution (+/-): 0.0869 % / 0.4280 %
||T1||/||T2|| : 13.9012
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 | 46 | | 0.201928 |
| 3 2 | 1 1 | 31 | | 0.201928 |
| 4 1 | 1 5 | 25 | | 0.946039 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020589 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.020433 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.018723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014350
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4462489801811671
Iter. 1: Coupled cluster CCSD energy : -124.4479676866854305
Iter. 2: Coupled cluster CCSD energy : -124.4552607683122147
Iter. 3: Coupled cluster CCSD energy : -124.4554648564862589
Iter. 4: Coupled cluster CCSD energy : -124.4551996420934188
Iter. 5: Coupled cluster CCSD energy : -124.4552359119645502
Iter. 6: Coupled cluster CCSD energy : -124.4552251366801698
Iter. 7: Coupled cluster CCSD energy : -124.4552256041746006
Iter. 8: Coupled cluster CCSD energy : -124.4552257667986197
Iter. 9: Coupled cluster CCSD energy : -124.4552258042492809
Iter. 10: Coupled cluster CCSD energy : -124.4552257635119759
Iter. 11: Coupled cluster CCSD energy : -124.4552257694338522
CCSD energy converged to within 0.10D-07 is -124.455225769434
Final 2-norm of the CC vector function: 5.76751398D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4462489802
Total CCSD energy: -124.4552257694
+--------------------------------------------+
! 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: 27462
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 0.3352264514 9.1219757675
2 0.4003981079 10.8953867509
3 0.4859132319 13.2223716449
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.119999317994157
@@ 1 2 -124.054827661537274
@@ 1 3 -123.969312537572549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5301 %
Double Excitation Contribution : 4.4699 %
||T1||/||T2|| : 4.6230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.960363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087338 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082132 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.077962 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046633 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.051358 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.051358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4773 %
Double Excitation Contribution : 5.5227 %
||T1||/||T2|| : 4.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.953392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.060551 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.114666 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.090699 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.058554 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.090699 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.058554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8901 %
Double Excitation Contribution : 68.1099 %
||T1||/||T2|| : 0.6843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.479003 |
| 2 2 | 1 1 | 136 | | -0.185801 |
| 3 3 | 1 1 | 151 | | 0.185801 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.377370 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.423179 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.377370 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.423179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.112943
Printed all double excitations greater than 0.165057
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.3040474961 8.2735532348
2 0.3535938553 9.6217782513
3 0.5340842997 14.5331730785
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.151178273319516
@@ 1 2 -124.101631914115757
@@ 1 3 -123.921141469774511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0789 %
Double Excitation Contribution (+/-): 0.1386 % / 0.7825 %
||T1||/||T2|| : 10.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963015 |
| 1 1 | 4 5 | 112 | | -0.220363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038117 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037566 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023896 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3609 %
Double Excitation Contribution (+/-): 0.0485 % / 0.5906 %
||T1||/||T2|| : 12.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036301 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025107 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019719 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019853 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.023025 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.023025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4647 %
Double Excitation Contribution (+/-): 0.5818 % / 0.9535 %
||T1||/||T2|| : 8.0083
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 | 136 | | -0.611389 |
| 2 2 | 2 1 | 137 | | -0.299874 |
| 3 3 | 1 1 | 151 | | -0.611389 |
| 3 3 | 2 1 | 152 | | -0.299874 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.032174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024782
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2618927928 7.1264654056
2 0.4261261265 11.5954817509
3 0.6391587148 17.3923933598
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.193332976674327
@@ 2 2 -124.029099642903674
@@ 2 3 -123.816067054624185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9246 %
Double Excitation Contribution : 5.0754 %
||T1||/||T2|| : 4.3247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.941907 |
| 2 1 | 2 5 | 62 | | 0.226529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087103 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.060178 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.057192 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.096681 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194859
Printed all double excitations greater than 0.045057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6872 %
Double Excitation Contribution : 7.3128 %
||T1||/||T2|| : 3.5601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.216071 |
| 2 1 | 2 5 | 62 | | 0.926750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077391 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.189767 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.059843 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.065936 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.054084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7295 %
Double Excitation Contribution : 65.2705 %
||T1||/||T2|| : 0.7294
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 | 76 | | 0.517515 |
| 2 1 | 1 4 | 46 | | 0.119299 |
| 2 1 | 3 5 | 63 | | -0.224389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.592045 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.467869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.117864
Printed all double excitations greater than 0.161580
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1619703244 4.4074367287
2 0.4035553289 10.9812991050
3 0.6328354046 17.2203273369
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.293255445004561
@@ 2 2 -124.051670440523310
@@ 2 3 -123.822390364808754
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 : 99.4896 %
Double Excitation Contribution (+/-): 0.0642 % / 0.4461 %
||T1||/||T2|| : 13.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.883640 |
| 2 1 | 2 5 | 62 | | 0.457773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024160 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024040 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0167 %
Double Excitation Contribution (+/-): 0.0907 % / 0.8926 %
||T1||/||T2|| : 10.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.450619 |
| 2 1 | 2 5 | 62 | | 0.880312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021869 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041381 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038323 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033568 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022065 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.025365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8601 %
Double Excitation Contribution (+/-): 0.4086 % / 26.7313 %
||T1||/||T2|| : 1.6385
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 | 76 | | -0.834031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.392114 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.285458 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.115018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.170716
Printed all double excitations greater than 0.104192
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2618927928 7.1264654056
2 0.4261261265 11.5954817509
3 0.6391587148 17.3923933598
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.193332976674327
@@ 3 2 -124.029099642903674
@@ 3 3 -123.816067054624185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9246 %
Double Excitation Contribution : 5.0754 %
||T1||/||T2|| : 4.3247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.941907 |
| 3 1 | 2 5 | 62 | | 0.226529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087103 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.060178 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.057192 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.096681 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194859
Printed all double excitations greater than 0.045057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6872 %
Double Excitation Contribution : 7.3128 %
||T1||/||T2|| : 3.5601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.216071 |
| 3 1 | 2 5 | 62 | | 0.926750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077391 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.189767 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.059843 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.065936 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.054084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7295 %
Double Excitation Contribution : 65.2705 %
||T1||/||T2|| : 0.7294
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 | 82 | | 0.517515 |
| 3 1 | 1 4 | 46 | | 0.119299 |
| 3 1 | 3 5 | 63 | | -0.224389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.592045 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.467869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.117864
Printed all double excitations greater than 0.161580
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1619703244 4.4074367287
2 0.4035553289 10.9812991050
3 0.6328354046 17.2203273369
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.293255445004561
@@ 3 2 -124.051670440523324
@@ 3 3 -123.822390364808754
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 : 99.4896 %
Double Excitation Contribution (+/-): 0.0642 % / 0.4461 %
||T1||/||T2|| : 13.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.883640 |
| 3 1 | 2 5 | 62 | | 0.457773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024160 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024040 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0167 %
Double Excitation Contribution (+/-): 0.0907 % / 0.8926 %
||T1||/||T2|| : 10.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.450619 |
| 3 1 | 2 5 | 62 | | 0.880312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021869 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025365 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041381 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038323 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033568 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8601 %
Double Excitation Contribution (+/-): 0.4086 % / 26.7313 %
||T1||/||T2|| : 1.6385
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 | 82 | | -0.834031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.392114 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.285458 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.115018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.170716
Printed all double excitations greater than 0.104192
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.4859142950 13.2224005756
2 0.5724113963 15.5761064311
3 0.5804454320 15.7947236628
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.969311474388661
@@ 4 2 -123.882814373126379
@@ 4 3 -123.874780337442360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5824 %
Double Excitation Contribution : 75.4176 %
||T1||/||T2|| : 0.5709
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 | 46 | | -0.163123 |
| 3 2 | 1 1 | 31 | | -0.163123 |
| 4 1 | 1 5 | 25 | | -0.420557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.662620 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.371552 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.371552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.099161
Printed all double excitations greater than 0.173687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2196 %
Double Excitation Contribution : 5.7804 %
||T1||/||T2|| : 4.0373
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 | 46 | | -0.620583 |
| 2 3 | 2 1 | 47 | | -0.278119 |
| 3 2 | 1 1 | 31 | | 0.620583 |
| 3 2 | 2 1 | 32 | | 0.278119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.041735 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.041735 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | 6558 | 0.030388 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.010286 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | 6665 | -0.011833 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | 6666 | 0.020800 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | 0.011624 |
| 1 2 3 1 | 8 1 1 3 | 89 31 | 3329 | -0.010230 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.011624 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | 3346 | -0.010230 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.030388 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | -0.020800 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.030388 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | 0.020800 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.011624 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | 8455 | 0.010230 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | 8918 | 0.011833 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | 9025 | 0.030388 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | 9026 | 0.020800 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.010286 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | 0.011624 |
| 3 1 1 2 | 1 20 3 1 | 31 95 | 10183 | -0.010230 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.021826 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | 0.013598 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | 16674 | -0.014162 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.029618 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.010399 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.021826 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.022111 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | 16728 | 0.012698 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.017022 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | -0.012808 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.045587 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.026943 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.025419 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | 0.022961 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | -0.010671 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.028752 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.021600 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | 16890 | 0.013598 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.014440 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | 16892 | -0.016089 |
| 4 1 1 1 | 2 15 4 4 | 20 96 | 17384 | -0.010100 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.011868 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | 19174 | 0.016235 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | 0.009668 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | 0.019827 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.045587 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.026943 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.025419 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | -0.022961 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | 0.010671 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.045587 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.028259 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.029440 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | -0.029452 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | 0.013630 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.028752 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.021600 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | 19365 | 0.013598 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | 0.014440 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | 19367 | 0.016089 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.020256 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.018124 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013001 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.021826 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | -0.013598 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | 0.011020 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | 16868 | -0.011731 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.020256 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.018124 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013001 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | 19149 | 0.014162 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.029618 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.010399 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.021826 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.022111 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | 19203 | -0.012698 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.017022 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | 0.012808 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.011868 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | 16699 | -0.016235 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | -0.009668 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | -0.019827 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.045587 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | -0.028259 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.029440 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | 0.029452 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | -0.013630 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.021571 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.018124 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.011547 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | -0.011020 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | 19343 | 0.011731 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.021571 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.018124 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.011547 |
| 3 2 2 2 | 5 2 1 1 | 35 137 | 19859 | 0.010100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.009617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8712 %
Double Excitation Contribution : 9.1288 %
||T1||/||T2|| : 3.1551
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 | 46 | | 0.585625 |
| 2 3 | 2 1 | 47 | | 0.258626 |
| 3 2 | 1 1 | 31 | | 0.585625 |
| 3 2 | 2 1 | 32 | | 0.258626 |
| 4 1 | 1 5 | 25 | | -0.274929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.151631 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.079510 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.079510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.190653
Printed all double excitations greater than 0.060428
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.4892027646 13.3118843845
2 0.5517165764 15.0129717364
3 0.5821185079 15.8402503745
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.966023004819391
@@ 4 2 -123.903509192998996
@@ 4 3 -123.873107261521966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2957 %
Double Excitation Contribution (+/-): 0.5555 % / 70.1487 %
||T1||/||T2|| : 0.6437
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 | 46 | | -0.346291 |
| 2 3 | 2 1 | 47 | | -0.157302 |
| 3 2 | 1 1 | 31 | | 0.346291 |
| 3 2 | 2 1 | 32 | | 0.157302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.635716 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.359128 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.359128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.108251
Printed all double excitations greater than 0.168172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4484 %
Double Excitation Contribution (+/-): 0.3628 % / 1.1888 %
||T1||/||T2|| : 7.9655
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 | 46 | | 0.599509 |
| 2 3 | 2 1 | 47 | | 0.282303 |
| 3 2 | 1 1 | 31 | | 0.599509 |
| 3 2 | 2 1 | 32 | | 0.282303 |
| 4 1 | 1 5 | 25 | | -0.286195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009197 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009197 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.013849 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.007360 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.006818 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.009503 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005022 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005669 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006255 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.010900 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.005056 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.007241 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006255 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.010900 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.005056 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.007241 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005669 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.006818 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.013849 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.009503 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.007360 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005022 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006568 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006937 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.006867 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.015576 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.015088 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006970 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.010038 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.016204 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.011048 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.005890 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.005982 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.005976 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007885 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.006942 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006232 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.016663 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.010750 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008804 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011438 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009187 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.010789 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011769 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.014678 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.010454 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006420 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.009873 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.007746 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.007859 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.005777 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.006018 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007927 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.008564 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.009746 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.016663 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.010750 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011438 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.010789 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.021236 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.012889 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.014185 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.014594 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.006762 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011769 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.014678 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.010454 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.006420 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.009873 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.007746 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.007859 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009437 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007657 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.006408 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009187 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006568 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006937 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.005376 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006082 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009437 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007657 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.006408 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.006867 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.015576 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.015088 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006970 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.010038 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.016204 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.011048 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.005890 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.005982 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.005976 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007885 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.006942 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006232 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008804 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008241 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.008666 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009359 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.005777 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.006018 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007927 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.008564 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.009746 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.021236 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.012889 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.014185 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.014594 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.006762 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007813 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.008084 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005451 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.005376 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006082 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007813 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.008084 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.004983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9972 %
Double Excitation Contribution (+/-): 0.3691 % / 4.6336 %
||T1||/||T2|| : 4.3576
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 | 46 | | -0.621276 |
| 2 3 | 2 1 | 47 | | -0.281747 |
| 3 2 | 1 1 | 31 | | 0.621276 |
| 3 2 | 2 1 | 32 | | 0.281747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.141352 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.073194 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.073194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194933
Printed all double excitations greater than 0.044734
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4552257694338522
Iter. 1: Coupled cluster CC3 energy : -124.4655282107693637
Iter. 2: Coupled cluster CC3 energy : -124.4653724183690713
Iter. 3: Coupled cluster CC3 energy : -124.4657963305498356
Iter. 4: Coupled cluster CC3 energy : -124.4658871227347845
Iter. 5: Coupled cluster CC3 energy : -124.4658734642514162
Iter. 6: Coupled cluster CC3 energy : -124.4658739176203142
Iter. 7: Coupled cluster CC3 energy : -124.4658743549079389
Iter. 8: Coupled cluster CC3 energy : -124.4658742182605806
Iter. 9: Coupled cluster CC3 energy : -124.4658742400634566
Iter. 10: Coupled cluster CC3 energy : -124.4658742346641134
CC3 energy converged to within 0.10D-07 is -124.465874234664
Final 2-norm of the CC vector function: 2.70171466D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4552257694
Total CC3 energy: -124.4658742347
+--------------------------------------------+
! 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: 27462
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= 0.485913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3303903521 8.9903788090
2 0.3977048846 10.8221004179
3 0.4550368554 12.3821827018
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.135483882609819
@@ 1 2 -124.068169350031411
@@ 1 3 -124.010837379269844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6856 %
Double Excitation Contribution : 5.3144 %
||T1||/||T2|| : 4.2210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096912 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085586 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080197 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049927 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061422 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3091 %
Double Excitation Contribution : 6.6909 %
||T1||/||T2|| : 3.7344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.948978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062619 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117998 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.108138 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.063118 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.108138 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.063118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193193
Printed all double excitations greater than 0.051734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5828 %
Double Excitation Contribution : 77.4172 %
||T1||/||T2|| : 0.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.410333 |
| 2 2 | 1 1 | 136 | | -0.146831 |
| 3 3 | 1 1 | 151 | | 0.146831 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.407283 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.449474 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.407283 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.449474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.095043
Printed all double excitations greater than 0.175974
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= 0.455037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330486 8.992982
2 0.397753 10.823417
3 0.455335 12.390297
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= 0.455335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330485 8.992963
2 0.397753 10.823407
3 0.455333 12.390232
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.010541570922229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6959 %
Double Excitation Contribution : 5.3041 %
||T1||/||T2|| : 4.2253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096778 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085535 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080182 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049890 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061312 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194624
Printed all double excitations greater than 0.046061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3178 %
Double Excitation Contribution : 6.6822 %
||T1||/||T2|| : 3.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.948995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062587 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117947 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.108047 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.063095 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.108047 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.063095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6395 %
Double Excitation Contribution : 77.3605 %
||T1||/||T2|| : 0.5410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.410895 |
| 2 2 | 1 1 | 136 | | -0.146973 |
| 3 3 | 1 1 | 151 | | 0.146973 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.407024 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.449401 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.407024 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.449401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.095162
Printed all double excitations greater than 0.175910
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= 0.397753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330657 8.997631
2 0.397839 10.825752
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.068035155500965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7145 %
Double Excitation Contribution : 5.2855 %
||T1||/||T2|| : 4.2332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096548 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085441 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080151 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049825 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061105 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194643
Printed all double excitations greater than 0.045981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3407 %
Double Excitation Contribution : 6.6593 %
||T1||/||T2|| : 3.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.949068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062540 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117880 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.107752 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.063019 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.107752 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.063019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051611
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330847 9.002807
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330847 9.002796
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 -124.135027574384083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7350 %
Double Excitation Contribution : 5.2650 %
||T1||/||T2|| : 4.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096301 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085342 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080120 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049755 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.060872 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.060872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194664
Printed all double excitations greater than 0.045891
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.534084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995553878 8.1513167501
2 0.3526804355 9.5969228324
3 0.5329883433 14.5033505882
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166318846844504
@@ 1 2 -124.113193799212866
@@ 1 3 -123.932885891392630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8844 %
Double Excitation Contribution (+/-): 0.1756 % / 0.9400 %
||T1||/||T2|| : 9.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963807 |
| 1 1 | 4 5 | 112 | | -0.216012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040442 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039192 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028602 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2587 %
Double Excitation Contribution (+/-): 0.0605 % / 0.6808 %
||T1||/||T2|| : 11.5716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.981316 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038378 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025507 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020549 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019878 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025437 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8571 %
Double Excitation Contribution (+/-): 0.8820 % / 1.2609 %
||T1||/||T2|| : 6.7576
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 | 136 | | -0.608552 |
| 2 2 | 2 1 | 137 | | -0.299965 |
| 3 3 | 1 1 | 151 | | -0.608552 |
| 3 3 | 2 1 | 152 | | -0.299965 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029278
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= 0.532988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299558 8.151377
2 0.352681 9.596942
3 0.532985 14.503272
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 -123.932888775686223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8844 %
Double Excitation Contribution (+/-): 0.1756 % / 0.9400 %
||T1||/||T2|| : 9.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963807 |
| 1 1 | 4 5 | 112 | | -0.216012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040442 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039192 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028602 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2587 %
Double Excitation Contribution (+/-): 0.0605 % / 0.6808 %
||T1||/||T2|| : 11.5716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.981315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038379 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025507 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020549 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019878 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025437 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8571 %
Double Excitation Contribution (+/-): 0.8820 % / 1.2609 %
||T1||/||T2|| : 6.7576
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 | 136 | | -0.608552 |
| 2 2 | 2 1 | 137 | | -0.299965 |
| 3 3 | 1 1 | 151 | | -0.608552 |
| 3 3 | 2 1 | 152 | | -0.299965 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029278
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= 0.352681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300059 8.165022
2 0.352865 9.601946
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= 0.352865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300059 8.165014
2 0.352865 9.601943
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 -124.113009306113852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8968 %
Double Excitation Contribution (+/-): 0.1733 % / 0.9299 %
||T1||/||T2|| : 9.4683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963747 |
| 1 1 | 4 5 | 112 | | -0.216311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040265 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039120 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028302 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2645 %
Double Excitation Contribution (+/-): 0.0597 % / 0.6758 %
||T1||/||T2|| : 11.6173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.981212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038247 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025491 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020497 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019868 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025336 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017152
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300191 8.168614
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300191 8.168608
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 -124.165683422127316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8996 %
Double Excitation Contribution (+/-): 0.1727 % / 0.9276 %
||T1||/||T2|| : 9.4804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963754 |
| 1 1 | 4 5 | 112 | | -0.216339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040220 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039088 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028244 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020980
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.639159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2590972922 7.0503959655
2 0.4232042039 11.5159721905
3 0.6036401609 16.4258843420
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.206776942476736
@@ 2 2 -124.042670030805979
@@ 2 3 -123.862234073793360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2115 %
Double Excitation Contribution : 5.7885 %
||T1||/||T2|| : 4.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.939868 |
| 2 1 | 2 5 | 62 | | 0.219798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097260 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062746 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.059025 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101108 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194125
Printed all double excitations greater than 0.048119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2856 %
Double Excitation Contribution : 8.7144 %
||T1||/||T2|| : 3.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.208239 |
| 2 1 | 2 5 | 62 | | 0.921184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088626 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208893 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070490 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068576 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.191087
Printed all double excitations greater than 0.059040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8471 %
Double Excitation Contribution : 87.1529 %
||T1||/||T2|| : 0.3839
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 | 76 | | 0.264980 |
| 2 1 | 1 5 | 61 | | 0.073586 |
| 2 1 | 3 5 | 63 | | -0.214423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.700511 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.527039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.071686
Printed all double excitations greater than 0.186711
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= 0.603640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259182 7.052691
2 0.423279 11.518011
3 0.604165 16.440157
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= 0.604165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259181 7.052661
2 0.423278 11.517984
3 0.604157 16.439952
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.861717112436324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2201 %
Double Excitation Contribution : 5.7799 %
||T1||/||T2|| : 4.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.939895 |
| 2 1 | 2 5 | 62 | | 0.219866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097116 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062692 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.059001 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101063 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3018 %
Double Excitation Contribution : 8.6982 %
||T1||/||T2|| : 3.2398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.208305 |
| 2 1 | 2 5 | 62 | | 0.921253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088415 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208701 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070449 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068553 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9622 %
Double Excitation Contribution : 87.0378 %
||T1||/||T2|| : 0.3859
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 | 76 | | 0.266539 |
| 2 1 | 1 5 | 61 | | 0.073659 |
| 2 1 | 3 5 | 63 | | -0.214968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.699720 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.526957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.072006
Printed all double excitations greater than 0.186588
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= 0.423278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259575 7.063407
2 0.423628 11.527500
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= 0.423628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259575 7.063389
2 0.423627 11.527485
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 -124.042246955601968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2644 %
Double Excitation Contribution : 5.7356 %
||T1||/||T2|| : 4.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.940045 |
| 2 1 | 2 5 | 62 | | 0.220219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096465 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062580 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.058883 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100879 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194180
Printed all double excitations greater than 0.047898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3913 %
Double Excitation Contribution : 8.6087 %
||T1||/||T2|| : 3.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.208626 |
| 2 1 | 2 5 | 62 | | 0.921643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087483 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.207547 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.069930 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068456 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058681
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259890 7.071979
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259890 7.071965
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 -124.205984304330016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2989 %
Double Excitation Contribution : 5.7011 %
||T1||/||T2|| : 4.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.940184 |
| 2 1 | 2 5 | 62 | | 0.220401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095956 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062499 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.058791 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100729 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194215
Printed all double excitations greater than 0.047754
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.632835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615279980 4.3954004141
2 0.4011097842 10.9147524479
3 0.5991353924 16.3033033574
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.304346236670796
@@ 2 2 -124.064764450478322
@@ 2 3 -123.866738842227875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4004 %
Double Excitation Contribution (+/-): 0.0760 % / 0.5236 %
||T1||/||T2|| : 12.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.885902 |
| 2 1 | 2 5 | 62 | | 0.452613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027233 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025013 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8453 %
Double Excitation Contribution (+/-): 0.1164 % / 1.0382 %
||T1||/||T2|| : 9.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.445236 |
| 2 1 | 2 5 | 62 | | 0.882150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022546 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045310 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039440 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034784 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022099 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.031292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4054 %
Double Excitation Contribution (+/-): 0.6637 % / 68.9309 %
||T1||/||T2|| : 0.6610
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 | 76 | | -0.534885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.647883 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.444006 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.180109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.110282
Printed all double excitations greater than 0.166847
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= 0.599135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161565 4.396411
2 0.401173 10.916477
3 0.599635 16.316901
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= 0.599635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161565 4.396397
2 0.401173 10.916462
3 0.599630 16.316758
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 -123.866244379230821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4006 %
Double Excitation Contribution (+/-): 0.0760 % / 0.5233 %
||T1||/||T2|| : 12.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.885870 |
| 2 1 | 2 5 | 62 | | 0.452677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027208 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025010 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.1161 % / 1.0367 %
||T1||/||T2|| : 9.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.445298 |
| 2 1 | 2 5 | 62 | | 0.882129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022533 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045271 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039429 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034776 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022101 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.031238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7299 %
Double Excitation Contribution (+/-): 0.6589 % / 68.6111 %
||T1||/||T2|| : 0.6661
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 | 76 | | -0.537781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.646114 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.443295 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.179912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.110869
Printed all double excitations greater than 0.166457
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= 0.401173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161838 4.403837
2 0.401529 10.926146
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= 0.401529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161838 4.403829
2 0.401528 10.926137
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 -124.064346077081382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4065 %
Double Excitation Contribution (+/-): 0.0753 % / 0.5182 %
||T1||/||T2|| : 12.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.885720 |
| 2 1 | 2 5 | 62 | | 0.453021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027023 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024927 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8592 %
Double Excitation Contribution (+/-): 0.1142 % / 1.0265 %
||T1||/||T2|| : 9.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.445700 |
| 2 1 | 2 5 | 62 | | 0.881991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022428 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045060 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039357 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034727 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022072 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.030838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021361
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162113 4.411311
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162112 4.411305
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 -124.303761739946012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4120 %
Double Excitation Contribution (+/-): 0.0746 % / 0.5134 %
||T1||/||T2|| : 13.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.885610 |
| 2 1 | 2 5 | 62 | | 0.453284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026843 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024856 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015336
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.639159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2590972922 7.0503959655
2 0.4232042039 11.5159721905
3 0.6036401609 16.4258843420
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.206776942476736
@@ 3 2 -124.042670030805994
@@ 3 3 -123.862234073793374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2115 %
Double Excitation Contribution : 5.7885 %
||T1||/||T2|| : 4.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.939868 |
| 3 1 | 2 5 | 62 | | 0.219798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097260 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062746 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059025 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101108 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194125
Printed all double excitations greater than 0.048119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2856 %
Double Excitation Contribution : 8.7144 %
||T1||/||T2|| : 3.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.208239 |
| 3 1 | 2 5 | 62 | | 0.921184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088626 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208893 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070490 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068576 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.191087
Printed all double excitations greater than 0.059040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8471 %
Double Excitation Contribution : 87.1529 %
||T1||/||T2|| : 0.3839
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 | 82 | | 0.264980 |
| 3 1 | 1 5 | 61 | | 0.073586 |
| 3 1 | 3 5 | 63 | | -0.214423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.700511 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.527039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.071686
Printed all double excitations greater than 0.186711
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= 0.603640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259182 7.052691
2 0.423279 11.518011
3 0.604165 16.440157
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= 0.604165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259181 7.052661
2 0.423278 11.517984
3 0.604157 16.439952
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.861717112436338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2201 %
Double Excitation Contribution : 5.7799 %
||T1||/||T2|| : 4.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.939895 |
| 3 1 | 2 5 | 62 | | 0.219866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097116 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062692 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059001 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101063 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3018 %
Double Excitation Contribution : 8.6982 %
||T1||/||T2|| : 3.2398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.208305 |
| 3 1 | 2 5 | 62 | | 0.921253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088415 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208701 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070449 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068553 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9622 %
Double Excitation Contribution : 87.0378 %
||T1||/||T2|| : 0.3859
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 | 82 | | 0.266539 |
| 3 1 | 1 5 | 61 | | 0.073659 |
| 3 1 | 3 5 | 63 | | -0.214968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.699720 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.526957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.072006
Printed all double excitations greater than 0.186588
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= 0.423278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259575 7.063407
2 0.423628 11.527500
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= 0.423628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259575 7.063389
2 0.423627 11.527485
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 -124.042246955601996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2644 %
Double Excitation Contribution : 5.7356 %
||T1||/||T2|| : 4.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.940045 |
| 3 1 | 2 5 | 62 | | 0.220219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096465 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062580 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.058883 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100879 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194180
Printed all double excitations greater than 0.047898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3913 %
Double Excitation Contribution : 8.6087 %
||T1||/||T2|| : 3.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.208626 |
| 3 1 | 2 5 | 62 | | 0.921643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087483 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.207547 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.069930 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068456 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058681
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259890 7.071979
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259890 7.071965
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 -124.205984304330016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2989 %
Double Excitation Contribution : 5.7011 %
||T1||/||T2|| : 4.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.940184 |
| 3 1 | 2 5 | 62 | | 0.220401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095956 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062499 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.058791 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100729 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194215
Printed all double excitations greater than 0.047754
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.632835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615279980 4.3954004141
2 0.4011097842 10.9147524479
3 0.5991353924 16.3033033574
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.304346236670796
@@ 3 2 -124.064764450478336
@@ 3 3 -123.866738842227889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4004 %
Double Excitation Contribution (+/-): 0.0760 % / 0.5236 %
||T1||/||T2|| : 12.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.885902 |
| 3 1 | 2 5 | 62 | | 0.452613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027233 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025013 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8453 %
Double Excitation Contribution (+/-): 0.1164 % / 1.0382 %
||T1||/||T2|| : 9.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.445236 |
| 3 1 | 2 5 | 62 | | 0.882150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022546 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.031292 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045310 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039440 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034784 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4054 %
Double Excitation Contribution (+/-): 0.6637 % / 68.9309 %
||T1||/||T2|| : 0.6610
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 | 82 | | -0.534885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.647883 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.444006 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.180109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.110282
Printed all double excitations greater than 0.166847
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= 0.599135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161565 4.396411
2 0.401173 10.916477
3 0.599635 16.316901
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= 0.599635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161565 4.396397
2 0.401173 10.916462
3 0.599630 16.316758
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 -123.866244379230835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4006 %
Double Excitation Contribution (+/-): 0.0760 % / 0.5233 %
||T1||/||T2|| : 12.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.885870 |
| 3 1 | 2 5 | 62 | | 0.452677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027208 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025010 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.1161 % / 1.0367 %
||T1||/||T2|| : 9.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.445298 |
| 3 1 | 2 5 | 62 | | 0.882129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022533 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.031238 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045271 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039429 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034776 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7299 %
Double Excitation Contribution (+/-): 0.6589 % / 68.6111 %
||T1||/||T2|| : 0.6661
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 | 82 | | -0.537781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.646114 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.443295 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.179912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.110869
Printed all double excitations greater than 0.166457
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= 0.401173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161838 4.403837
2 0.401529 10.926146
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= 0.401529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161838 4.403829
2 0.401528 10.926137
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 -124.064346077081396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4065 %
Double Excitation Contribution (+/-): 0.0753 % / 0.5182 %
||T1||/||T2|| : 12.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.885720 |
| 3 1 | 2 5 | 62 | | 0.453021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027023 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024927 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8592 %
Double Excitation Contribution (+/-): 0.1142 % / 1.0265 %
||T1||/||T2|| : 9.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.445700 |
| 3 1 | 2 5 | 62 | | 0.881991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022428 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.030838 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045060 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039357 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034727 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021361
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162113 4.411311
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162112 4.411305
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 -124.303761739946026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4120 %
Double Excitation Contribution (+/-): 0.0746 % / 0.5134 %
||T1||/||T2|| : 13.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.885610 |
| 3 1 | 2 5 | 62 | | 0.453284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026843 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024856 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015336
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.580445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4540865064 12.3563223902
2 0.5685859276 15.4720101328
3 0.5759772435 15.6731380704
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.011787728266185
@@ 4 2 -123.897288307047546
@@ 4 3 -123.889896991114142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6154 %
Double Excitation Contribution : 83.3846 %
||T1||/||T2|| : 0.4464
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 | 46 | | -0.126027 |
| 3 2 | 1 1 | 31 | | -0.126027 |
| 4 1 | 1 5 | 25 | | -0.351872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.703239 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387491 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.081524
Printed all double excitations greater than 0.182630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8879 %
Double Excitation Contribution : 8.1121 %
||T1||/||T2|| : 3.3656
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 | 46 | | -0.611447 |
| 2 3 | 2 1 | 47 | | -0.277898 |
| 3 2 | 1 1 | 31 | | 0.611447 |
| 3 2 | 2 1 | 32 | | 0.277898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058993 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058993 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058993 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.058993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8624 %
Double Excitation Contribution : 10.1376 %
||T1||/||T2|| : 2.9773
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 | 46 | | 0.592643 |
| 2 3 | 2 1 | 47 | | 0.267023 |
| 3 2 | 1 1 | 31 | | 0.592643 |
| 3 2 | 2 1 | 32 | | 0.267023 |
| 4 1 | 1 5 | 25 | | -0.199768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.125780 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064470 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.189592
Printed all double excitations greater than 0.063679
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= 0.575977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454133 12.357584
2 0.568595 15.472246
3 0.575985 15.673343
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.889889476881791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6160 %
Double Excitation Contribution : 83.3840 %
||T1||/||T2|| : 0.4464
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 | 46 | | -0.126043 |
| 3 2 | 1 1 | 31 | | -0.126043 |
| 4 1 | 1 5 | 25 | | -0.351867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.703236 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387490 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.081525
Printed all double excitations greater than 0.182630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8914 %
Double Excitation Contribution : 8.1086 %
||T1||/||T2|| : 3.3664
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 | 46 | | -0.611465 |
| 2 3 | 2 1 | 47 | | -0.277892 |
| 3 2 | 1 1 | 31 | | 0.611465 |
| 3 2 | 2 1 | 32 | | 0.277892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058970 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058970 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058970 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.058970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8645 %
Double Excitation Contribution : 10.1355 %
||T1||/||T2|| : 2.9776
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 | 46 | | 0.592648 |
| 2 3 | 2 1 | 47 | | 0.267025 |
| 3 2 | 1 1 | 31 | | 0.592648 |
| 3 2 | 2 1 | 32 | | 0.267025 |
| 4 1 | 1 5 | 25 | | -0.199788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.125809 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064447 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.189594
Printed all double excitations greater than 0.063673
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= 0.568595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454209 12.359657
2 0.568608 15.472622
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.897265839644973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6317 %
Double Excitation Contribution : 83.3683 %
||T1||/||T2|| : 0.4466
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 | 46 | | -0.126078 |
| 3 2 | 1 1 | 31 | | -0.126078 |
| 4 1 | 1 5 | 25 | | -0.352057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.703120 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387497 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.081564
Printed all double excitations greater than 0.182613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8980 %
Double Excitation Contribution : 8.1020 %
||T1||/||T2|| : 3.3679
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 | 46 | | -0.611493 |
| 2 3 | 2 1 | 47 | | -0.277890 |
| 3 2 | 1 1 | 31 | | 0.611493 |
| 3 2 | 2 1 | 32 | | 0.277890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058925 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058925 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058925 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.058925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191727
Printed all double excitations greater than 0.056928
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455342 12.390492
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455332 12.390201
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 -124.010542704716485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8293 %
Double Excitation Contribution : 83.1707 %
||T1||/||T2|| : 0.4498
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 | 46 | | -0.126669 |
| 3 2 | 1 1 | 31 | | -0.126669 |
| 4 1 | 1 5 | 25 | | -0.354311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.701795 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387421 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.082047
Printed all double excitations greater than 0.182396
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.582119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4508855562 12.2692201052
2 0.5494155681 14.9503581153
3 0.5754307995 15.6582685716
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.014988678439508
@@ 4 2 -123.916458666535291
@@ 4 3 -123.890443435159312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6743 %
Double Excitation Contribution (+/-): 0.7962 % / 83.5294 %
||T1||/||T2|| : 0.4311
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 | 46 | | -0.253087 |
| 2 3 | 2 1 | 47 | | -0.115420 |
| 3 2 | 1 1 | 31 | | 0.253087 |
| 3 2 | 2 1 | 32 | | 0.115420 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696279 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389879 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.079182
Printed all double excitations greater than 0.183658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8200 %
Double Excitation Contribution (+/-): 0.5075 % / 1.6725 %
||T1||/||T2|| : 6.6986
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 | 46 | | 0.595049 |
| 2 3 | 2 1 | 47 | | 0.282659 |
| 3 2 | 1 1 | 31 | | 0.595049 |
| 3 2 | 2 1 | 32 | | 0.282659 |
| 4 1 | 1 5 | 25 | | -0.293682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009446 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009446 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.016224 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008685 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.008291 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.010979 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006045 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.007135 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.013008 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008410 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.007135 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.013008 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008410 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006045 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.008291 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.016224 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.010979 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008685 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007875 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008225 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007203 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020454 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021139 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009187 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.006110 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.012221 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.019175 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.013657 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006849 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007061 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.006676 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.008795 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.007621 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006859 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022603 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014256 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010748 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013172 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010353 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011774 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015200 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.019778 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.012281 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.007723 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011594 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009512 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008925 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.006255 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007164 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007476 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.009514 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009366 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.010561 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022603 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014256 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013172 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011774 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027737 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.016572 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016039 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015766 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007614 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015200 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.019778 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.012281 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.007723 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011594 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009512 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008925 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.012563 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009911 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.007332 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010353 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007875 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008225 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006687 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.012563 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009911 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.007332 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007203 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020454 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021139 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009187 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.006110 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012221 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.019175 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.013657 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006849 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007061 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.006676 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.008795 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.007621 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006859 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010748 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008849 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.009154 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009726 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.006255 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007164 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007476 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.009514 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009366 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.010561 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027737 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.016572 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016039 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015766 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007614 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.010653 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010480 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.006261 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006687 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.010653 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010480 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.006261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.005906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9794 %
Double Excitation Contribution (+/-): 0.5310 % / 3.4895 %
||T1||/||T2|| : 4.8859
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 | 46 | | -0.623246 |
| 2 3 | 2 1 | 47 | | -0.286351 |
| 3 2 | 1 1 | 31 | | 0.623246 |
| 3 2 | 2 1 | 32 | | 0.286351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.094943 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.046826 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.046826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040103
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= 0.575431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450967 12.271433
2 0.549423 14.950564
3 0.575420 15.657985
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.890453845946709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6864 %
Double Excitation Contribution (+/-): 0.7960 % / 83.5176 %
||T1||/||T2|| : 0.4313
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 | 46 | | -0.253181 |
| 2 3 | 2 1 | 47 | | -0.115475 |
| 3 2 | 1 1 | 31 | | 0.253181 |
| 3 2 | 2 1 | 32 | | 0.115475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696213 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389867 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.079212
Printed all double excitations greater than 0.183645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8214 %
Double Excitation Contribution (+/-): 0.5071 % / 1.6715 %
||T1||/||T2|| : 6.7008
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 | 46 | | 0.595062 |
| 2 3 | 2 1 | 47 | | 0.282654 |
| 3 2 | 1 1 | 31 | | 0.595062 |
| 3 2 | 2 1 | 32 | | 0.282654 |
| 4 1 | 1 5 | 25 | | -0.293670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009447 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009447 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.016221 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008683 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.008288 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.010977 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006044 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.007134 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.013003 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008408 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.007134 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.013003 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008408 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006044 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.008288 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.016221 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.010977 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008683 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007872 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008223 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007202 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020447 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021134 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009182 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.006108 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.012216 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.019169 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.013651 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006848 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007060 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.006675 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.008793 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.007619 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006857 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022588 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014248 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010742 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013169 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010348 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011772 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015196 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.019775 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.012276 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.007721 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011590 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009508 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008924 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.006252 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007161 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007470 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.009509 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009363 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.010559 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022588 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014248 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013169 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011772 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027720 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.016564 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016035 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015764 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007613 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015196 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.019775 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.012276 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.007721 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011590 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009508 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008924 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.012556 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009906 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.007331 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010348 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007872 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008223 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006685 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.012556 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009906 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.007331 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007202 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020447 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021134 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009182 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.006108 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012216 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.019169 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.013651 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006848 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007060 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.006675 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.008793 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.007619 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006857 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010742 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008848 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.009153 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009726 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.006252 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007161 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007470 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.009509 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009363 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.010559 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027720 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.016564 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016035 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015764 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007613 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.010647 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010475 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.006260 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006685 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.010647 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010475 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.006260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.005904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9775 %
Double Excitation Contribution (+/-): 0.5310 % / 3.4915 %
||T1||/||T2|| : 4.8847
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 | 46 | | -0.623239 |
| 2 3 | 2 1 | 47 | | -0.286351 |
| 3 2 | 1 1 | 31 | | 0.623239 |
| 3 2 | 2 1 | 32 | | 0.286351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.095016 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.046861 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.046861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040112
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= 0.549423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451274 12.279782
2 0.549452 14.951341
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.916422549537529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7362 %
Double Excitation Contribution (+/-): 0.7931 % / 83.4707 %
||T1||/||T2|| : 0.4321
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 | 46 | | -0.253568 |
| 2 3 | 2 1 | 47 | | -0.115696 |
| 3 2 | 1 1 | 31 | | 0.253568 |
| 3 2 | 2 1 | 32 | | 0.115696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.695898 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389865 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.079338
Printed all double excitations greater than 0.183591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8282 %
Double Excitation Contribution (+/-): 0.5056 % / 1.6661 %
||T1||/||T2|| : 6.7116
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 | 46 | | 0.595109 |
| 2 3 | 2 1 | 47 | | 0.282650 |
| 3 2 | 1 1 | 31 | | 0.595109 |
| 3 2 | 2 1 | 32 | | 0.282650 |
| 4 1 | 1 5 | 25 | | -0.293590 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009442 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009442 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.016198 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008671 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.008272 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.010964 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006043 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.007126 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.012982 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008397 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.007126 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.012982 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008397 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006043 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.008272 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.016198 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.010964 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008671 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007857 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008210 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007202 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020395 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021080 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009155 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.006088 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.012194 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.019135 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.013621 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006841 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007053 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.006669 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.008787 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.007614 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006853 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022510 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014206 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010724 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013153 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010341 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011767 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015167 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.019736 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.012252 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.007709 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011572 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009489 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008916 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.006234 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007144 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007455 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.009495 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009360 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.010556 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022510 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014206 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013153 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011767 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027640 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.016522 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016018 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015758 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007606 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015167 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.019736 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.012252 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.007709 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011572 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009489 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008916 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.012519 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009883 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.007323 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010341 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007857 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008210 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006682 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.012519 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009883 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.007323 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007202 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020395 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021080 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009155 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.006088 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012194 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.019135 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.013621 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006841 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007053 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.006669 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.008787 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.007614 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006853 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010724 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008844 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.009149 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009724 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.006234 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007144 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007455 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.009495 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009360 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.010556 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027640 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.016522 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016018 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015758 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007606 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.010611 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010451 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.006253 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006682 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.010611 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010451 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.006253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197816
Printed all double excitations greater than 0.005895
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452395 12.310283
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452384 12.309999
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 -124.013490087403255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9471 %
Double Excitation Contribution (+/-): 0.7841 % / 83.2689 %
||T1||/||T2|| : 0.4356
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 | 46 | | -0.255231 |
| 2 3 | 2 1 | 47 | | -0.116546 |
| 3 2 | 1 1 | 31 | | 0.255231 |
| 3 2 | 2 1 | 32 | | 0.116546 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.694721 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389706 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.079868
Printed all double excitations greater than 0.183361
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0963733542
Total MP2 energy: -124.4427512114
Total CC2 energy: -124.4462489802
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3343271 | 9.09750 | 73376.322 | 97.33 |
| ^1A1 | 2 | 0.4048345 | 11.01611 | 88850.900 | 97.83 |
| ^1A1 | 3 | 0.5718491 | 15.56081 | 125506.366 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3006607 | 8.18139 | 65987.385 | 99.45 |
| ^3A1 | 2 | 0.3490093 | 9.49703 | 76598.697 | 99.68 |
| ^3A1 | 3 | 0.5346828 | 14.54946 | 117349.305 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2628759 | 7.15322 | 57694.590 | 97.15 |
| ^1B1 | 2 | 0.4294981 | 11.68724 | 94263.942 | 97.09 |
| ^1B1 | 3 | 0.6526110 | 17.75845 | 143231.557 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1575172 | 4.28626 | 34571.030 | 99.70 |
| ^3B1 | 2 | 0.4019582 | 10.93784 | 88219.621 | 99.51 |
| ^3B1 | 3 | 0.6329648 | 17.22385 | 138919.718 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2628759 | 7.15322 | 57694.590 | 97.15 |
| ^1B2 | 2 | 0.4294981 | 11.68724 | 94263.942 | 97.09 |
| ^1B2 | 3 | 0.6526110 | 17.75845 | 143231.557 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1575172 | 4.28626 | 34571.030 | 99.70 |
| ^3B2 | 2 | 0.4019582 | 10.93784 | 88219.621 | 99.51 |
| ^3B2 | 3 | 0.6329648 | 17.22385 | 138919.718 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5705280 | 15.52486 | 125216.430 | 95.30 |
| ^1A2 | 2 | 0.5718484 | 15.56079 | 125506.225 | 94.64 |
| ^1A2 | 3 | 0.6148220 | 16.73016 | 134937.835 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5503718 | 14.97638 | 120792.651 | 98.66 |
| ^3A2 | 2 | 0.5695659 | 15.49868 | 125005.255 | 98.31 |
| ^3A2 | 3 | 0.6002295 | 16.33308 | 131735.156 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1119218556
2 ^1A1 -124.0414144888
3 ^1A1 -123.8743998965
1 ^3A1 -124.1455883279
2 ^3A1 -124.0972396326
3 ^3A1 -123.9115662021
1 ^1B1 -124.1833730833
2 ^1B1 -124.0167508526
3 ^1B1 -123.7936379819
1 ^3B1 -124.2887317763
2 ^3B1 -124.0442908094
3 ^3B1 -123.8132841673
1 ^1B2 -124.1833730833
2 ^1B2 -124.0167508526
3 ^1B2 -123.7936379819
1 ^3B2 -124.2887317763
2 ^3B2 -124.0442908094
3 ^3B2 -123.8132841673
1 ^1A2 -123.8757209416
2 ^1A2 -123.8744005394
3 ^1A2 -123.8314269592
1 ^3A2 -123.8958771593
2 ^3A2 -123.8766831264
3 ^3A2 -123.8460194388
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4462489802
Total CCSD energy: -124.4552257694
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3352265 | 9.12198 | 73573.701 | 95.53 |
| ^1A1 | 2 | 0.4003981 | 10.89539 | 87877.226 | 94.48 |
| ^1A1 | 3 | 0.4859132 | 13.22237 | 106645.626 | 31.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3040475 | 8.27355 | 66730.712 | 99.08 |
| ^3A1 | 2 | 0.3535939 | 9.62178 | 77604.880 | 99.36 |
| ^3A1 | 3 | 0.5340843 | 14.53317 | 117217.954 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2618928 | 7.12647 | 57478.824 | 94.92 |
| ^1B1 | 2 | 0.4261261 | 11.59548 | 93523.874 | 92.69 |
| ^1B1 | 3 | 0.6391587 | 17.39239 | 140279.122 | 34.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1619703 | 4.40744 | 35548.377 | 99.49 |
| ^3B1 | 2 | 0.4035553 | 10.98130 | 88570.156 | 99.02 |
| ^3B1 | 3 | 0.6328354 | 17.22033 | 138891.316 | 72.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2618928 | 7.12647 | 57478.824 | 94.92 |
| ^1B2 | 2 | 0.4261261 | 11.59548 | 93523.874 | 92.69 |
| ^1B2 | 3 | 0.6391587 | 17.39239 | 140279.122 | 34.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1619703 | 4.40744 | 35548.377 | 99.49 |
| ^3B2 | 2 | 0.4035553 | 10.98130 | 88570.156 | 99.02 |
| ^3B2 | 3 | 0.6328354 | 17.22033 | 138891.316 | 72.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4859143 | 13.22240 | 106645.860 | 24.58 |
| ^1A2 | 2 | 0.5724114 | 15.57611 | 125629.779 | 94.22 |
| ^1A2 | 3 | 0.5804454 | 15.79472 | 127393.046 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4892028 | 13.31188 | 107367.595 | 29.30 |
| ^3A2 | 2 | 0.5517166 | 15.01297 | 121087.791 | 98.45 |
| ^3A2 | 3 | 0.5821185 | 15.84025 | 127760.244 | 95.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1199993180
2 ^1A1 -124.0548276615
3 ^1A1 -123.9693125376
1 ^3A1 -124.1511782733
2 ^3A1 -124.1016319141
3 ^3A1 -123.9211414698
1 ^1B1 -124.1933329767
2 ^1B1 -124.0290996429
3 ^1B1 -123.8160670546
1 ^3B1 -124.2932554450
2 ^3B1 -124.0516704405
3 ^3B1 -123.8223903648
1 ^1B2 -124.1933329767
2 ^1B2 -124.0290996429
3 ^1B2 -123.8160670546
1 ^3B2 -124.2932554450
2 ^3B2 -124.0516704405
3 ^3B2 -123.8223903648
1 ^1A2 -123.9693114744
2 ^1A2 -123.8828143731
3 ^1A2 -123.8747803374
1 ^3A2 -123.9660230048
2 ^3A2 -123.9035091930
3 ^3A2 -123.8731072615
Total SCF energy: -124.0963733542
Total RSTAR energy: -124.4552257694
Total CC3 energy: -124.4658742347
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3308467 | 9.00280 | 72612.448 | 94.73 |
| ^1A1 | 2 | 0.3978391 | 10.82575 | 87315.584 | 93.34 |
| ^1A1 | 3 | 0.4553327 | 12.39023 | 99933.968 | 22.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3001908 | 8.16861 | 65884.267 | 98.90 |
| ^3A1 | 2 | 0.3528649 | 9.60194 | 77444.899 | 99.26 |
| ^3A1 | 3 | 0.5329855 | 14.50327 | 116976.786 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2598899 | 7.07196 | 57039.246 | 94.30 |
| ^1B1 | 2 | 0.4236273 | 11.52748 | 92975.440 | 91.39 |
| ^1B1 | 3 | 0.6041571 | 16.43995 | 132597.160 | 12.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1621125 | 4.41131 | 35579.580 | 99.41 |
| ^3B1 | 2 | 0.4015282 | 10.92614 | 88125.244 | 98.86 |
| ^3B1 | 3 | 0.5996299 | 16.31676 | 131603.540 | 30.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2598899 | 7.07196 | 57039.246 | 94.30 |
| ^1B2 | 2 | 0.4236273 | 11.52748 | 92975.440 | 91.39 |
| ^1B2 | 3 | 0.6041571 | 16.43995 | 132597.160 | 12.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1621125 | 4.41131 | 35579.580 | 99.41 |
| ^3B2 | 2 | 0.4015282 | 10.92614 | 88125.244 | 98.86 |
| ^3B2 | 3 | 0.5996299 | 16.31676 | 131603.540 | 30.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4553315 | 12.39020 | 99933.719 | 16.83 |
| ^1A2 | 2 | 0.5686084 | 15.47262 | 124795.117 | 91.90 |
| ^1A2 | 3 | 0.5759848 | 15.67334 | 126414.041 | 89.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4523841 | 12.31000 | 99286.843 | 15.95 |
| ^3A2 | 2 | 0.5494517 | 14.95134 | 120590.705 | 97.83 |
| ^3A2 | 3 | 0.5754204 | 15.65799 | 126290.177 | 95.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1350275744
2 ^1A1 -124.0680351555
3 ^1A1 -124.0105415709
1 ^3A1 -124.1656834221
2 ^3A1 -124.1130093061
3 ^3A1 -123.9328887757
1 ^1B1 -124.2059843043
2 ^1B1 -124.0422469556
3 ^1B1 -123.8617171124
1 ^3B1 -124.3037617399
2 ^3B1 -124.0643460771
3 ^3B1 -123.8662443792
1 ^1B2 -124.2059843043
2 ^1B2 -124.0422469556
3 ^1B2 -123.8617171124
1 ^3B2 -124.3037617399
2 ^3B2 -124.0643460771
3 ^3B2 -123.8662443792
1 ^1A2 -124.0105427047
2 ^1A2 -123.8972658396
3 ^1A2 -123.8898894769
1 ^3A2 -124.0134900874
2 ^3A2 -123.9164225495
3 ^3A2 -123.8904538459
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25208.745 2560.433
Date and time (Linux) : Wed Oct 9 16:24:14 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 0 minutes 10 seconds
Total wall time used in DALTON: 42 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 16:24:14 2019
Host name : nazare065.cluster
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