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BSE-PES/Data/diatomics/CO/TZ/co_co-28.out
Pierre-Francois Loos 1f055f22a6 data
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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 14:43:24 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
8 : 0.00000000 0.00000000 1.20021797 Isotope 1
6 : 0.00000000 0.00000000 -1.59978203 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5997820318
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.052282 0.000000 1.000000 0.000000
IC 15.052282 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33574.91 MHz ( 1.119938 cm-1)
@ Nuclear repulsion energy : 17.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O 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 0.00305155 0.00775628 0.02587215
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682295 -11.340570 -1.431530 -0.805597 -0.509604
-0.235305
Huckel EWMO eigenvalues for symmetry : 2
-0.663801 -0.359299
Huckel EWMO eigenvalues for symmetry : 3
-0.663801 -0.359299
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:43:25 2019
Host name : nazare062.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 -112.390004083 1.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.999592
@ MULPOP C 0.81; O -0.81;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.502641213 1.41D+00 -1.13D-01 5 1 1 0
Virial theorem: -V/T = 2.019224
@ MULPOP C -0.08; O 0.08;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.595160076 2.08D-01 -9.25D-02 5 1 1 0
Virial theorem: -V/T = 2.007256
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.598180352 8.14D-02 -3.02D-03 5 1 1 0
Virial theorem: -V/T = 2.008742
@ MULPOP C 0.36; O -0.36;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.599138263 3.54D-02 -9.58D-04 5 1 1 0
Virial theorem: -V/T = 2.008752
@ MULPOP C 0.35; O -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.599525617 1.94D-02 -3.87D-04 5 1 1 0
Virial theorem: -V/T = 2.008671
@ MULPOP C 0.36; O -0.36;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.599616784 2.05D-03 -9.12D-05 5 1 1 0
Virial theorem: -V/T = 2.008689
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 8 -112.599617849 3.67D-04 -1.06D-06 5 1 1 0
Virial theorem: -V/T = 2.008682
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 9 -112.599617872 3.54D-05 -2.33D-08 5 1 1 0
Virial theorem: -V/T = 2.008681
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 10 -112.599617872 3.65D-06 -1.12D-10 5 1 1 0
Virial theorem: -V/T = 2.008680
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 11 -112.599617872 6.28D-07 -9.09D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.599617872279 6.28D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.65359628 -11.49086969 -1.32047899 -0.79443969 -0.54928555
0.24050291 0.27650347 0.47214194 0.67384052 0.80315065
0.99370590 1.16399109 1.28578736 1.75304669 2.14415846
2.51986246 2.70394024 2.94385891 3.18371488 3.25863667
3.51527862 4.21043866 5.09997340 5.63918600 5.81074522
2 B1 -0.51978100 0.02812027 0.41083918 0.79882957 0.93982811
1.77690631 2.08018145 2.87112641 3.06746125 3.35315936
3.65517701 3.84245087 5.55555030 5.97984208 7.03112761
7.29340473
3 B2 -0.51978100 0.02812027 0.41083918 0.79882957 0.93982811
1.77690631 2.08018145 2.87112641 3.06746125 3.35315936
3.65517701 3.84245087 5.55555030 5.97984208 7.03112761
7.29340473
4 A2 0.80315065 1.75304669 2.94385891 3.18371488 5.63918600
6.72485783
E(LUMO) : 0.02812027 au (symmetry 2)
- E(HOMO) : -0.51978100 au (symmetry 2)
------------------------------------------
gap : 0.54790127 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.406 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.599617872279
@ Nuclear repulsion: 17.142857142857
@ Electronic energy: -129.742475015136
@ Final gradient norm: 0.000000628110
Date and time (Linux) : Wed Oct 9 14:43:25 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0006 0.9970 -0.0093 -0.0018 0.0067 0.0071 -0.0039
2 C :s 0.0022 -0.0132 0.2890 0.8581 0.3924 0.2708 0.4004
3 C :s -0.0007 0.0036 -0.0007 0.0256 -0.0029 -0.0478 0.9128
4 C :s 0.0007 -0.0007 -0.0588 -0.1316 0.1502 1.3329 -4.2216
5 C :pz -0.0007 0.0070 0.1891 -0.0137 -0.7013 0.4049 -0.0710
6 C :pz 0.0021 -0.0074 -0.0262 0.0055 0.0345 -0.1546 -0.2839
7 C :pz 0.0012 -0.0025 -0.0488 -0.0277 0.1194 1.5493 0.0875
8 C :dxx -0.0001 0.0009 -0.0031 0.0018 0.0037 0.0049 0.1106
9 C :dyy -0.0001 0.0009 -0.0031 0.0018 0.0037 0.0049 0.1106
10 C :dzz 0.0000 0.0012 0.0091 0.0062 -0.0124 -0.0304 0.1074
11 C :dxx -0.0003 0.0020 -0.0063 0.0084 -0.0010 -0.0574 0.6866
12 C :dyy -0.0003 0.0020 -0.0063 0.0084 -0.0010 -0.0574 0.6866
13 C :dzz 0.0006 0.0012 0.0102 0.0156 -0.0187 0.0592 0.6814
14 C :fxxz -0.0002 0.0003 0.0000 -0.0008 -0.0011 0.0182 0.0165
15 C :fyyz -0.0002 0.0003 0.0000 -0.0008 -0.0011 0.0182 0.0165
16 C :fzzz 0.0001 0.0001 0.0032 0.0010 -0.0016 0.0248 0.0156
17 O :s 0.9957 0.0001 -0.0074 -0.0014 0.0013 0.0330 -0.0156
18 O :s -0.0158 0.0008 0.8672 -0.3914 0.1075 -0.2099 0.0180
19 O :s 0.0053 -0.0003 0.0019 -0.0035 -0.0005 0.1239 -0.0342
20 O :s -0.0021 0.0023 -0.0380 -0.0810 0.0706 -2.0100 0.5157
21 O :pz -0.0042 0.0002 -0.0927 -0.4172 0.6085 0.3918 0.0743
22 O :pz 0.0043 -0.0023 -0.0081 0.0155 -0.0201 -0.0819 0.0725
23 O :pz 0.0023 -0.0011 0.0180 0.0296 0.0124 0.7760 -0.0758
26 O :dzz 0.0013 -0.0000 0.0030 0.0030 -0.0039 0.0140 -0.0013
27 O :dxx 0.0025 -0.0002 -0.0004 -0.0024 0.0014 0.1203 -0.0385
28 O :dyy 0.0025 -0.0002 -0.0004 -0.0024 0.0014 0.1203 -0.0385
29 O :dzz 0.0019 0.0003 0.0085 0.0101 -0.0170 0.0687 -0.0062
Orbital 8 9 10 11 12 13 14
1 C :s -0.0421 0.1080 0.0000 -0.0247 -0.4436 0.3999 -0.0000
2 C :s -0.4406 0.3902 0.0000 -0.2174 -2.4110 2.0335 -0.0000
3 C :s -0.1428 0.1681 -0.0000 0.1982 1.1093 -0.8281 0.0000
4 C :s 1.2647 -0.5283 -0.0000 2.3533 -3.1653 0.2698 0.0000
5 C :pz -0.7149 -0.2126 -0.0000 -0.2161 -0.3813 -1.1535 0.0000
6 C :pz -0.8342 0.8496 0.0000 1.0883 0.3568 0.8780 -0.0000
7 C :pz 1.7109 0.0253 0.0000 1.6588 -0.9287 -0.8420 -0.0000
8 C :dxx -0.0133 0.0110 0.0138 0.0211 0.1451 -0.1203 0.0057
9 C :dyy -0.0133 0.0110 -0.0138 0.0211 0.1451 -0.1203 -0.0057
10 C :dzz -0.0203 0.0184 -0.0000 0.0134 0.1634 -0.0913 0.0000
11 C :dxx -0.1770 0.0397 -0.5001 0.0911 1.2385 -0.4647 0.1105
12 C :dyy -0.1770 0.0397 0.5001 0.0911 1.2385 -0.4647 -0.1105
13 C :dzz 0.1321 0.5270 0.0000 0.3327 0.3891 -1.6235 -0.0000
14 C :fxxz 0.0475 -0.0499 -0.0041 -0.0448 -0.0288 -0.0756 -0.0643
15 C :fyyz 0.0475 -0.0499 0.0041 -0.0448 -0.0288 -0.0756 0.0643
16 C :fzzz 0.0762 -0.0139 -0.0000 -0.0393 -0.0368 -0.1158 0.0000
17 O :s 0.0326 0.0610 -0.0000 0.1852 -0.0562 -0.0271 0.0000
18 O :s 0.2618 -0.0432 -0.0000 0.9729 -0.2280 -0.0316 -0.0000
19 O :s 0.1331 -0.4497 0.0000 1.0169 -0.2848 -0.0901 -0.0000
20 O :s -1.6055 1.0797 0.0000 -7.6361 2.7961 2.4970 -0.0000
21 O :pz -0.5670 -0.3049 -0.0000 -0.0415 -0.1717 -0.0618 0.0000
22 O :pz 0.1098 -0.5630 0.0000 -0.7733 -0.3667 -1.0544 -0.0000
23 O :pz 0.2482 1.5732 -0.0000 2.4615 -0.1546 -0.5555 -0.0000
24 O :dxx 0.0129 -0.0573 -0.0008 0.0774 -0.0211 -0.0026 0.0074
25 O :dyy 0.0129 -0.0573 0.0008 0.0774 -0.0211 -0.0026 -0.0074
26 O :dzz 0.0095 -0.0358 0.0000 0.0980 -0.0287 -0.0215 -0.0000
27 O :dxx 0.1314 -0.2972 -0.0368 0.8132 -0.2113 -0.1043 -0.4943
28 O :dyy 0.1314 -0.2972 0.0368 0.8132 -0.2113 -0.1043 0.4943
29 O :dzz 0.0266 -0.4095 -0.0000 0.8135 -0.2244 0.0582 0.0000
30 O :fxxz -0.0122 0.0391 0.0011 0.0473 0.0230 0.0664 0.0043
31 O :fyyz -0.0122 0.0391 -0.0011 0.0473 0.0230 0.0664 -0.0043
32 O :fzzz -0.0017 0.0447 0.0000 0.0472 0.0177 0.0539 0.0000
Orbital 15
1 C :s -0.1580
2 C :s -0.8563
3 C :s 0.1097
4 C :s 0.0189
5 C :pz -3.3517
6 C :pz 4.7035
7 C :pz 0.6055
8 C :dxx -0.0198
9 C :dyy -0.0198
10 C :dzz 0.0738
11 C :dxx 0.1143
12 C :dyy 0.1143
13 C :dzz 0.2031
14 C :fxxz -0.2348
15 C :fyyz -0.2348
16 C :fzzz -0.4099
17 O :s -0.0763
18 O :s -0.4048
19 O :s -0.0866
20 O :s 0.5517
21 O :pz -0.0211
22 O :pz 0.3989
23 O :pz -0.1875
27 O :dxx -0.2604
28 O :dyy -0.2604
29 O :dzz 0.4332
30 O :fxxz -0.0287
31 O :fyyz -0.0287
32 O :fzzz -0.0346
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3510 -0.8138 0.2368 -0.1810 -0.0604 -4.1652 1.9590
2 C :px 0.0141 0.1254 1.6351 0.2090 -0.0855 6.2110 -3.3295
3 C :px 0.0007 -0.3119 -1.4833 0.4808 0.4604 0.3856 -0.4012
4 C :dxz -0.0145 0.0050 0.0082 -0.0027 -0.0184 0.0214 0.1036
5 C :dxz -0.0416 0.0167 0.0239 -0.0785 1.1398 -0.2549 -0.6291
6 C :fxxx -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
7 C :fxyy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
8 C :fxzz -0.0075 -0.0063 -0.1116 -0.0002 0.0146 -0.4204 0.3610
9 O :px -0.8225 0.4815 0.0159 0.2734 -0.1245 -0.1804 -0.0391
10 O :px 0.0119 -0.0808 0.0107 1.4497 0.2567 0.0339 -0.0716
11 O :px -0.0421 0.1753 0.1051 -1.5584 -0.7827 0.3374 0.4679
12 O :dxz 0.0050 0.0034 -0.0007 -0.0054 -0.0217 0.0027 -0.0013
13 O :dxz 0.0240 0.0087 -0.0265 -0.0072 -0.0490 -0.3685 -0.9857
14 O :fxxx -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
15 O :fxyy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
16 O :fxzz -0.0039 0.0054 0.0005 -0.1009 -0.0236 -0.0066 0.0086
Orbital 8 9 10 11
1 C :px -0.0000 -0.1930 -0.0954 -0.0495
2 C :px 0.0000 0.3091 0.2606 2.7584
3 C :px 0.0000 0.1773 0.2930 -0.3219
4 C :dxz -0.0000 0.7055 -0.9630 0.0615
5 C :dxz 0.0000 -0.1953 0.8074 -0.3370
6 C :fxxx -0.2040 -0.0942 -0.0998 -0.3681
7 C :fxyy 0.6121 -0.0942 -0.0998 -0.3681
8 C :fxzz -0.0000 0.3004 0.2894 -0.8886
9 O :px -0.0000 -2.1341 -1.7907 -2.4342
10 O :px -0.0000 3.3176 2.7225 4.0593
11 O :px -0.0000 0.1103 -0.2365 0.4015
12 O :dxz 0.0000 0.0008 -0.0089 0.0181
13 O :dxz -0.0000 0.4163 0.3466 -0.4228
14 O :fxxx -0.0035 -0.2519 -0.1818 -0.2660
15 O :fxyy 0.0106 -0.2519 -0.1818 -0.2660
16 O :fxzz 0.0000 -0.1774 -0.2229 -0.3656
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3510 -0.8138 0.2368 -0.1810 -0.0604 -4.1652 1.9590
2 C :py 0.0141 0.1254 1.6351 0.2090 -0.0855 6.2110 -3.3295
3 C :py 0.0007 -0.3119 -1.4833 0.4808 0.4604 0.3856 -0.4012
4 C :dyz -0.0145 0.0050 0.0082 -0.0027 -0.0184 0.0214 0.1036
5 C :dyz -0.0416 0.0167 0.0239 -0.0785 1.1398 -0.2549 -0.6291
6 C :fxxy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
7 C :fyyy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886
8 C :fyzz -0.0075 -0.0063 -0.1116 -0.0002 0.0146 -0.4204 0.3610
9 O :py -0.8225 0.4815 0.0159 0.2734 -0.1245 -0.1804 -0.0391
10 O :py 0.0119 -0.0808 0.0107 1.4497 0.2567 0.0339 -0.0716
11 O :py -0.0421 0.1753 0.1051 -1.5584 -0.7827 0.3374 0.4679
12 O :dyz 0.0050 0.0034 -0.0007 -0.0054 -0.0217 0.0027 -0.0013
13 O :dyz 0.0240 0.0087 -0.0265 -0.0072 -0.0490 -0.3685 -0.9857
14 O :fxxy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
15 O :fyyy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059
16 O :fyzz -0.0039 0.0054 0.0005 -0.1009 -0.0236 -0.0066 0.0086
Orbital 8 9 10 11
1 C :py 0.0000 -0.1930 -0.0954 -0.0495
2 C :py -0.0000 0.3091 0.2606 2.7584
3 C :py -0.0000 0.1773 0.2930 -0.3219
4 C :dyz 0.0000 0.7055 -0.9630 0.0615
5 C :dyz -0.0000 -0.1953 0.8074 -0.3370
6 C :fxxy 0.6121 -0.0942 -0.0998 -0.3681
7 C :fyyy -0.2040 -0.0942 -0.0998 -0.3681
8 C :fyzz -0.0000 0.3004 0.2894 -0.8886
9 O :py -0.0000 -2.1341 -1.7907 -2.4342
10 O :py -0.0000 3.3176 2.7225 4.0593
11 O :py 0.0000 0.1103 -0.2365 0.4015
12 O :dyz 0.0000 0.0008 -0.0089 0.0181
13 O :dyz -0.0000 0.4163 0.3466 -0.4228
14 O :fxxy 0.0106 -0.2519 -0.1818 -0.2660
15 O :fyyy -0.0035 -0.2519 -0.1818 -0.2660
16 O :fyzz -0.0000 -0.1774 -0.2229 -0.3656
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0276 -0.0114 0.1754 1.1688 -0.0116 0.0255
2 C :dxy 1.0001 -0.2209 -0.0539 -0.6147 0.0743 -0.0797
3 C :fxyz 0.0083 0.1285 0.9780 -0.1524 0.1871 -0.0863
4 O :dxy 0.0016 -0.0148 -0.0123 0.0061 -0.0772 -1.1657
5 O :dxy 0.0736 0.9885 -0.2563 0.1029 0.0001 0.6096
6 O :fxyz -0.0021 -0.0085 -0.0760 0.0063 1.0030 -0.0767
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:43:25 2019
Host name : nazare062.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 : -113.0448474858132215
Iter. 1: Coupled cluster CC2 energy : -113.0396701037043101
Iter. 2: Coupled cluster CC2 energy : -113.0664860709876223
Iter. 3: Coupled cluster CC2 energy : -113.0913267253756658
Iter. 4: Coupled cluster CC2 energy : -113.0905930733926255
Iter. 5: Coupled cluster CC2 energy : -113.0897855358085309
Iter. 6: Coupled cluster CC2 energy : -113.0902973269508180
Iter. 7: Coupled cluster CC2 energy : -113.0902288068408126
Iter. 8: Coupled cluster CC2 energy : -113.0902053788249617
Iter. 9: Coupled cluster CC2 energy : -113.0902073059695283
Iter. 10: Coupled cluster CC2 energy : -113.0902061755170678
Iter. 11: Coupled cluster CC2 energy : -113.0902072727833172
Iter. 12: Coupled cluster CC2 energy : -113.0902070112493760
Iter. 13: Coupled cluster CC2 energy : -113.0902070187943309
CC2 energy converged to within 0.10D-07 is -113.090207018794
Final 2-norm of the CC vector function: 7.94812852D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5996178723
Total MP2 energy: -113.0448474858
Total CC2 energy: -113.0902070188
+--------------------------------------------+
! 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.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2220374352 6.0419459578
2 0.2720055883 7.4016485711
3 0.4901516502 13.3377048757
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.868169583608207
@@ 1 2 -112.818201430470893
@@ 1 3 -112.600055368558159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9591 %
Double Excitation Contribution : 7.0409 %
||T1||/||T2|| : 3.6335
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 | | 0.670200 |
| 3 3 | 1 1 | 151 | | -0.670200 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123766 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.058453 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.123766 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.058453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192831
Printed all double excitations greater than 0.053069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9305 %
Double Excitation Contribution : 12.0695 %
||T1||/||T2|| : 2.6991
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 | | 0.223325 |
| 1 1 | 3 5 | 111 | | -0.192331 |
| 2 2 | 1 1 | 136 | | 0.612806 |
| 3 3 | 1 1 | 151 | | 0.612806 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.127119 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.211743 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.127119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.187543
Printed all double excitations greater than 0.069482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6043 %
Double Excitation Contribution : 7.3957 %
||T1||/||T2|| : 3.5385
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 | | 0.896747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.067394 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.108883 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.108883 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.074026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054390
--------------------------
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.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1616862937 4.3997078587
2 0.1884533783 5.1280772813
3 0.3962747007 10.7831831327
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.928520725116726
@@ 1 2 -112.901753640542523
@@ 1 3 -112.693932318122066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1057 %
Double Excitation Contribution (+/-): 1.2120 % / 0.6823 %
||T1||/||T2|| : 7.1966
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 | | 0.685110 |
| 3 3 | 1 1 | 151 | | 0.685110 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.085474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7557 %
Double Excitation Contribution (+/-): 0.4038 % / 1.8405 %
||T1||/||T2|| : 6.5997
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 | | -0.686178 |
| 3 3 | 1 1 | 151 | | 0.686178 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.099425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3453 %
Double Excitation Contribution (+/-): 0.5416 % / 1.1131 %
||T1||/||T2|| : 7.7092
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 | | 0.886727 |
| 1 1 | 3 5 | 111 | | -0.416761 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.036650 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.046075 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.036650 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.046075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025727
*******************************************************************************
--------------------------
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. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2232111598 6.0738846305
2 0.4330549275 11.7840240162
3 0.4611455224 12.5484079855
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.866995858947647
@@ 2 2 -112.657152091295117
@@ 2 3 -112.629061496440727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3036 %
Double Excitation Contribution : 6.6964 %
||T1||/||T2|| : 3.7328
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 | | 0.947009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.126160 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106188 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.061327 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7034 %
Double Excitation Contribution : 11.2966 %
||T1||/||T2|| : 2.8022
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 | | 0.531818 |
| 2 1 | 1 4 | 46 | | -0.734903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.140642 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.178301 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.093576 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.067408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.188365
Printed all double excitations greater than 0.067221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5179 %
Double Excitation Contribution : 7.4821 %
||T1||/||T2|| : 3.5164
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 | | 0.835549 |
| 1 2 | 3 1 | 78 | | -0.288280 |
| 2 1 | 1 4 | 46 | | 0.353473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.072500 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.079674 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.121305 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.105196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054707
*******************************************************************************
--------------------------
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. 76
Start vector guessed from diagonal
... selected element no. 77
3 5.09885166D-01 5.12757453D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17336364
2 0.41703925
3 0.50988517
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00512757
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735338950 4.7220974906
2 0.3496840454 9.5153869123
3 0.4215980649 11.4722669260
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.916673123784918
@@ 2 2 -112.740522973365117
@@ 2 3 -112.668608953899550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5211 %
Double Excitation Contribution (+/-): 0.4331 % / 1.0458 %
||T1||/||T2|| : 8.1620
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 | | 0.958417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036850 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037365 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9113 %
Double Excitation Contribution (+/-): 0.8078 % / 2.2809 %
||T1||/||T2|| : 5.6015
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 | | -0.932940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.037123 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.060748 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.078752 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.063048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1218 %
Double Excitation Contribution (+/-): 0.4796 % / 1.3986 %
||T1||/||T2|| : 7.2279
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 | | 0.902176 |
| 1 2 | 3 1 | 78 | | -0.373953 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.060308 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.046646 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.053262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027409
*******************************************************************************
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2232111598 6.0738846305
2 0.4330549275 11.7840240162
3 0.4611455224 12.5484079855
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.866995858947647
@@ 3 2 -112.657152091295117
@@ 3 3 -112.629061496440727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3036 %
Double Excitation Contribution : 6.6964 %
||T1||/||T2|| : 3.7328
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 | | 0.947009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106188 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.126160 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.061327 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7034 %
Double Excitation Contribution : 11.2966 %
||T1||/||T2|| : 2.8022
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 | | 0.531818 |
| 3 1 | 1 4 | 46 | | -0.734903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.178301 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.067408 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.093576 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.140642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.188365
Printed all double excitations greater than 0.067221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5179 %
Double Excitation Contribution : 7.4821 %
||T1||/||T2|| : 3.5164
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 | | 0.835549 |
| 1 3 | 3 1 | 84 | | -0.288280 |
| 3 1 | 1 4 | 46 | | 0.353473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.079674 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.105196 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.121305 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054707
*******************************************************************************
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 83
3 5.09885166D-01 5.12757453D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17336364
2 0.41703925
3 0.50988517
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00512757
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735338950 4.7220974907
2 0.3496840454 9.5153869120
3 0.4215980649 11.4722669257
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.916673123780882
@@ 3 2 -112.740522973373515
@@ 3 3 -112.668608953912624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5211 %
Double Excitation Contribution (+/-): 0.4331 % / 1.0458 %
||T1||/||T2|| : 8.1620
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 | | 0.958417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048619 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036850 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9113 %
Double Excitation Contribution (+/-): 0.8078 % / 2.2809 %
||T1||/||T2|| : 5.6015
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 | | -0.932940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.037123 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.063048 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.078752 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.060748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1218 %
Double Excitation Contribution (+/-): 0.4796 % / 1.3986 %
||T1||/||T2|| : 7.2279
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 | | 0.902176 |
| 1 3 | 3 1 | 84 | | -0.373953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.053262 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.060308 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.046646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027409
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2108717420 5.7381119906
2 0.2220390447 6.0419897546
3 0.6114972517 16.6396866594
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.879335276792958
@@ 4 2 -112.868167974106214
@@ 4 3 -112.478709767091289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5362 %
Double Excitation Contribution : 8.4638 %
||T1||/||T2|| : 3.2886
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 | | 0.664874 |
| 3 2 | 1 1 | 31 | | -0.664850 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.110084 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.110087 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.110086 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.110085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9980 %
Double Excitation Contribution : 10.0020 %
||T1||/||T2|| : 2.9997
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 | | 0.659442 |
| 3 2 | 1 1 | 31 | | 0.659437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.117625 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.117623 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.125919 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.125920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.189735
Printed all double excitations greater than 0.063252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9743 %
Double Excitation Contribution : 12.0257 %
||T1||/||T2|| : 2.7047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.646481 |
| 3 2 | 2 1 | 32 | | 0.646468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.141790 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.141785 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.136658 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.136663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.187589
Printed all double excitations greater than 0.069356
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1884514996 5.1280261618
2 0.2088838977 5.6840199949
3 0.6127640568 16.6741581806
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.901755519147159
@@ 4 2 -112.881323121121213
@@ 4 3 -112.477442961957991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7556 %
Double Excitation Contribution (+/-): 0.4038 % / 1.8405 %
||T1||/||T2|| : 6.5997
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 | | 0.686157 |
| 3 2 | 1 1 | 31 | | 0.686200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047568 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047564 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051854 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2421 %
Double Excitation Contribution (+/-): 0.4427 % / 2.3152 %
||T1||/||T2|| : 5.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685341 |
| 3 2 | 1 1 | 31 | | 0.685369 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.052251 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.052252 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.060851 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.060854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0001 %
Double Excitation Contribution (+/-): 1.0370 % / 2.9630 %
||T1||/||T2|| : 4.8990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.677039 |
| 3 2 | 2 1 | 32 | | 0.677043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.051258 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.071261 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.071258 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.068585 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.051260 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.068589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.040000
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 : -113.0902070187943309
Iter. 1: Coupled cluster CCSD energy : -112.9827679636525062
Iter. 2: Coupled cluster CCSD energy : -113.0189592707129265
Iter. 3: Coupled cluster CCSD energy : -113.0300498182650273
Iter. 4: Coupled cluster CCSD energy : -113.0297395724820433
Iter. 5: Coupled cluster CCSD energy : -113.0291669634863041
Iter. 6: Coupled cluster CCSD energy : -113.0287751245658683
Iter. 7: Coupled cluster CCSD energy : -113.0285723362297858
Iter. 8: Coupled cluster CCSD energy : -113.0285641283824418
Iter. 9: Coupled cluster CCSD energy : -113.0285544263143294
Iter. 10: Coupled cluster CCSD energy : -113.0285580159897734
Iter. 11: Coupled cluster CCSD energy : -113.0285549622468437
Iter. 12: Coupled cluster CCSD energy : -113.0285549979485467
Iter. 13: Coupled cluster CCSD energy : -113.0285548093766010
Iter. 14: Coupled cluster CCSD energy : -113.0285547609609296
Iter. 15: Coupled cluster CCSD energy : -113.0285547238962636
Iter. 16: Coupled cluster CCSD energy : -113.0285547429554924
Iter. 17: Coupled cluster CCSD energy : -113.0285547418951495
CCSD energy converged to within 0.10D-07 is -113.028554741895
Final 2-norm of the CC vector function: 3.41179245D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0902070188
Total CCSD energy: -113.0285547419
+--------------------------------------------+
! 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 0.1766485030 4.8068502860
2 0.2981906659 8.1141807769
3 0.5111966780 13.9103692107
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.851906238866420
@@ 1 2 -112.730364076023349
@@ 1 3 -112.517358063937948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0375 %
Double Excitation Contribution : 7.9625 %
||T1||/||T2|| : 3.3998
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 | | 0.667324 |
| 3 3 | 1 1 | 151 | | -0.667324 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.136930 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.136930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191872
Printed all double excitations greater than 0.056436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4980 %
Double Excitation Contribution : 8.5020 %
||T1||/||T2|| : 3.2805
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 | | 0.331782 |
| 1 1 | 3 5 | 111 | | -0.265375 |
| 2 2 | 1 1 | 136 | | 0.590996 |
| 3 3 | 1 1 | 151 | | 0.590996 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.119272 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.121429 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.119272 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.075353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9270 %
Double Excitation Contribution : 11.0730 %
||T1||/||T2|| : 2.8339
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 | | 0.809851 |
| 1 1 | 2 5 | 110 | | 0.241845 |
| 2 2 | 1 1 | 136 | | -0.211655 |
| 3 3 | 1 1 | 151 | | -0.211655 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.088614 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.088614 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.071390 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.071390 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.067080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.188602
Printed all double excitations greater than 0.066552
--------------------------
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 0.1232616228 3.3541193760
2 0.1510880356 4.1113145854
3 0.3822112615 10.4004974860
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.905293119107412
@@ 1 2 -112.877466706326231
@@ 1 3 -112.646343480396979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.7808 % / 0.7485 %
||T1||/||T2|| : 8.0243
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 | | 0.686345 |
| 3 3 | 1 1 | 151 | | 0.686345 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0413 %
Double Excitation Contribution (+/-): 0.2424 % / 1.7163 %
||T1||/||T2|| : 7.0750
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 | | -0.687662 |
| 3 3 | 1 1 | 151 | | 0.687662 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.091143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4168 %
Double Excitation Contribution (+/-): 0.2816 % / 1.3015 %
||T1||/||T2|| : 7.8845
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 | | 0.863727 |
| 1 1 | 3 5 | 111 | | -0.466992 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038989 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038989 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.025636 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.025636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025165
*******************************************************************************
--------------------------
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 0.2052412510 5.5848985376
2 0.4009916293 10.9115372887
3 0.4293180462 11.6823383022
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.823313490860926
@@ 2 2 -112.627563112637617
@@ 2 3 -112.599236695740686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9523 %
Double Excitation Contribution : 6.0477 %
||T1||/||T2|| : 3.9415
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 | | 0.948227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098991 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069702 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.063490 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.064777 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.072816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8071 %
Double Excitation Contribution : 22.1929 %
||T1||/||T2|| : 1.8724
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 | | 0.611540 |
| 1 2 | 3 1 | 78 | | -0.263369 |
| 2 1 | 1 4 | 46 | | -0.561627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.143593 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.121340 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.292127 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.109181 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.158370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.176417
Printed all double excitations greater than 0.094219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0925 %
Double Excitation Contribution : 19.9075 %
||T1||/||T2|| : 2.0058
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 | | 0.678786 |
| 1 2 | 3 1 | 78 | | -0.306312 |
| 2 1 | 1 4 | 46 | | 0.475449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.127257 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.244363 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.108523 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.181851 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.094686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.178989
Printed all double excitations greater than 0.089236
*******************************************************************************
--------------------------
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 0.1518326070 4.1315754038
2 0.3346772302 9.1070306982
3 0.3797031089 10.3322471814
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.876722134926197
@@ 2 2 -112.693877511660233
@@ 2 3 -112.648851633016690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6335 %
Double Excitation Contribution (+/-): 0.2332 % / 1.1334 %
||T1||/||T2|| : 8.4957
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 | | 0.959943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.025528 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040744 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.036331 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.023941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9791 %
Double Excitation Contribution (+/-): 0.3953 % / 3.6255 %
||T1||/||T2|| : 4.8857
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 | | -0.224420 |
| 2 1 | 1 4 | 46 | | -0.907025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.042753 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.043799 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.046594 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.097852 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.087265 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.059857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3800 %
Double Excitation Contribution (+/-): 0.2764 % / 2.3436 %
||T1||/||T2|| : 6.0965
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 | | 0.860416 |
| 1 2 | 3 1 | 78 | | -0.422879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.044679 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.067056 |
| 1 1 2 1 | 22 11 1 5 | 97 119 | (-) 12841 | -0.032387 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.044096 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.041516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032373
*******************************************************************************
--------------------------
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 0.2052412510 5.5848985376
2 0.4009916293 10.9115372887
3 0.4293180462 11.6823383022
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.823313490860926
@@ 3 2 -112.627563112637617
@@ 3 3 -112.599236695740700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9523 %
Double Excitation Contribution : 6.0477 %
||T1||/||T2|| : 3.9415
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 | | 0.948227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069702 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098991 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.072816 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.063490 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.064777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8071 %
Double Excitation Contribution : 22.1929 %
||T1||/||T2|| : 1.8724
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 | | 0.611540 |
| 1 3 | 3 1 | 84 | | -0.263369 |
| 3 1 | 1 4 | 46 | | -0.561627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.143593 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.292127 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.109181 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.121340 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.158370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.176417
Printed all double excitations greater than 0.094219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0925 %
Double Excitation Contribution : 19.9075 %
||T1||/||T2|| : 2.0058
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 | | 0.678786 |
| 1 3 | 3 1 | 84 | | -0.306312 |
| 3 1 | 1 4 | 46 | | 0.475449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.244363 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.108523 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.127257 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.181851 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.094686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.178989
Printed all double excitations greater than 0.089236
*******************************************************************************
--------------------------
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 0.1518326070 4.1315754038
2 0.3346772302 9.1070306982
3 0.3797031089 10.3322471814
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.876722134926197
@@ 3 2 -112.693877511660247
@@ 3 3 -112.648851633016690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6335 %
Double Excitation Contribution (+/-): 0.2332 % / 1.1334 %
||T1||/||T2|| : 8.4957
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 | | 0.959943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040744 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036331 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.025528 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.023941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9791 %
Double Excitation Contribution (+/-): 0.3953 % / 3.6255 %
||T1||/||T2|| : 4.8857
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 | | -0.224420 |
| 3 1 | 1 4 | 46 | | -0.907025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.042753 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.043799 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.097852 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.046594 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.087265 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.059857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3800 %
Double Excitation Contribution (+/-): 0.2764 % / 2.3436 %
||T1||/||T2|| : 6.0965
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 | | 0.860416 |
| 1 3 | 3 1 | 84 | | -0.422879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.044679 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.044096 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.067056 |
| 3 1 1 1 | 7 21 2 5 | 22 129 | (-) 13846 | -0.032387 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.041516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032373
*******************************************************************************
--------------------------
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 0.1732887090 4.7154256400
2 0.1766489354 4.8068620511
3 0.5447671789 14.8238690087
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.855266032891350
@@ 4 2 -112.851905806507162
@@ 4 3 -112.483787563043876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4660 %
Double Excitation Contribution : 8.5340 %
||T1||/||T2|| : 3.2738
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 | | 0.665151 |
| 3 2 | 1 1 | 31 | | -0.665152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.112890 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.112889 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.112889 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.112890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191276
Printed all double excitations greater than 0.058426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5458 %
Double Excitation Contribution : 11.4542 %
||T1||/||T2|| : 2.7804
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 | | 0.654543 |
| 3 2 | 1 1 | 31 | | 0.654543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.127832 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.127832 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.140783 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.140783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188198
Printed all double excitations greater than 0.067688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5437 %
Double Excitation Contribution : 98.4563 %
||T1||/||T2|| : 0.1252
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 | | 0.116776 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.914889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.024849
Printed all double excitations greater than 0.198450
*******************************************************************************
--------------------------
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 0.1510882282 4.1113198282
2 0.1669245149 4.5422471087
3 0.5002549436 13.6126294744
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.877466513658320
@@ 4 2 -112.861630227006970
@@ 4 3 -112.528299798251808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0413 %
Double Excitation Contribution (+/-): 0.2424 % / 1.7163 %
||T1||/||T2|| : 7.0749
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 | | 0.687660 |
| 3 2 | 1 1 | 31 | | 0.687660 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039958 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039958 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051181 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2890 %
Double Excitation Contribution (+/-): 0.2336 % / 2.4774 %
||T1||/||T2|| : 5.9905
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 | | -0.686110 |
| 3 2 | 1 1 | 31 | | 0.686110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047628 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.047628 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.065927 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4613 %
Double Excitation Contribution (+/-): 7.3862 % / 92.1525 %
||T1||/||T2|| : 0.0681
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 | | -0.047117 |
| 3 2 | 1 1 | 31 | | 0.047117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.249893 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.874329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9118
Printed all single excitations greater than 0.013584
Printed all double excitations greater than 0.199538
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 : -113.0285547418951495
Iter. 1: Coupled cluster CC3 energy : -113.0786545399580802
Iter. 2: Coupled cluster CC3 energy : -113.0715436175420621
Iter. 3: Coupled cluster CC3 energy : -113.0745457312777802
Iter. 4: Coupled cluster CC3 energy : -113.0760464338734721
Iter. 5: Coupled cluster CC3 energy : -113.0759643535381826
Iter. 6: Coupled cluster CC3 energy : -113.0760515346959778
Iter. 7: Coupled cluster CC3 energy : -113.0760671684538039
Iter. 8: Coupled cluster CC3 energy : -113.0760683612389954
Iter. 9: Coupled cluster CC3 energy : -113.0760684983872295
Iter. 10: Coupled cluster CC3 energy : -113.0760683913536155
Iter. 11: Coupled cluster CC3 energy : -113.0760686280241458
Iter. 12: Coupled cluster CC3 energy : -113.0760687800900115
Iter. 13: Coupled cluster CC3 energy : -113.0760688159187026
Iter. 14: Coupled cluster CC3 energy : -113.0760688301181318
Iter. 15: Coupled cluster CC3 energy : -113.0760688311964230
CC3 energy converged to within 0.10D-07 is -113.076068831196
Final 2-norm of the CC vector function: 3.04963336D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0285547419
Total CC3 energy: -113.0760688312
+--------------------------------------------+
! 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= 0.511197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1880533111 5.1171908998
2 0.3015757601 8.2062938754
3 0.4535013877 12.3404005000
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.888015520114919
@@ 1 2 -112.774493071134870
@@ 1 3 -112.622567443514086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1366 %
Double Excitation Contribution : 12.8634 %
||T1||/||T2|| : 2.6027
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 | | 0.649153 |
| 3 3 | 1 1 | 151 | | -0.649153 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.189205 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.085827 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.189205 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.085827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.186694
Printed all double excitations greater than 0.071731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8454 %
Double Excitation Contribution : 26.1546 %
||T1||/||T2|| : 1.6803
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 | | 0.346440 |
| 1 1 | 3 5 | 111 | | -0.261898 |
| 2 2 | 1 1 | 136 | | 0.503523 |
| 3 3 | 1 1 | 151 | | 0.503523 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.216316 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.295192 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.216316 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.114236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.171867
Printed all double excitations greater than 0.102283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3174 %
Double Excitation Contribution : 72.6826 %
||T1||/||T2|| : 0.6131
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 | | 0.485434 |
| 1 1 | 3 5 | 111 | | -0.137912 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.173679 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.172911 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.173679 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.710699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.104532
Printed all double excitations greater than 0.170508
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= 0.453501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188633 5.132961
2 0.299948 8.162012
3 0.461251 12.551291
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= 0.461251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188558 5.130916
2 0.300122 8.166743
3 0.460353 12.526853
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= 0.460353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188561 5.131011
2 0.300103 8.166212
3 0.460461 12.529775
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= 0.460461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188561 5.131000
2 0.300101 8.166160
3 0.460454 12.529582
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.615615137578615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4801 %
Double Excitation Contribution : 12.5199 %
||T1||/||T2|| : 2.6434
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 | | 0.650486 |
| 3 3 | 1 1 | 151 | | -0.650486 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.185615 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.084129 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.185615 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.084129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.187062
Printed all double excitations greater than 0.070767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4207 %
Double Excitation Contribution : 23.5793 %
||T1||/||T2|| : 1.8003
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 | | 0.342763 |
| 1 1 | 3 5 | 111 | | -0.261469 |
| 2 2 | 1 1 | 136 | | 0.518138 |
| 3 3 | 1 1 | 151 | | 0.518138 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.206521 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.269591 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.206521 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.118054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.174838
Printed all double excitations greater than 0.097117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1619 %
Double Excitation Contribution : 69.8381 %
||T1||/||T2|| : 0.6572
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 | | 0.513113 |
| 1 1 | 3 5 | 111 | | -0.126300 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.212660 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.212660 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.681325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9132
Printed all single excitations greater than 0.109840
Printed all double excitations greater than 0.167138
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= 0.300101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189982 5.169686
2 0.298045 8.110214
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= 0.298045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190001 5.170202
2 0.298034 8.109914
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.778034978885685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3520 %
Double Excitation Contribution : 11.6480 %
||T1||/||T2|| : 2.7541
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 | | 0.653856 |
| 3 3 | 1 1 | 151 | | -0.653856 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.176348 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.079577 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.176348 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.079577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.187992
Printed all double excitations greater than 0.068258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2021 %
Double Excitation Contribution : 18.7979 %
||T1||/||T2|| : 2.0784
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 | | 0.334966 |
| 1 1 | 3 5 | 111 | | -0.259886 |
| 2 2 | 1 1 | 136 | | 0.544678 |
| 3 3 | 1 1 | 151 | | 0.544678 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.185246 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.218792 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.185246 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.121800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.180224
Printed all double excitations greater than 0.086713
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190819 5.192438
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190817 5.192384
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.885252242674639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7883 %
Double Excitation Contribution : 11.2117 %
||T1||/||T2|| : 2.8141
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 | | 0.655539 |
| 3 3 | 1 1 | 151 | | -0.655539 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.171589 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.077166 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.171589 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.077166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.188455
Printed all double excitations greater than 0.066968
--------------------------
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= 0.382211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444576710 3.9308931886
2 0.1688534772 4.5947368429
3 0.3757516273 10.2247218992
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.931611160163087
@@ 1 2 -112.907215354009054
@@ 1 3 -112.700317203851455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3491 %
Double Excitation Contribution (+/-): 1.7665 % / 0.8844 %
||T1||/||T2|| : 6.0600
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 | | 0.682458 |
| 3 3 | 1 1 | 151 | | 0.682458 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.109051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5162 %
Double Excitation Contribution (+/-): 0.2701 % / 3.2138 %
||T1||/||T2|| : 5.2635
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 | | -0.682253 |
| 3 3 | 1 1 | 151 | | 0.682253 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.140580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.037330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7589 %
Double Excitation Contribution (+/-): 0.3605 % / 1.8807 %
||T1||/||T2|| : 6.6046
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 | | 0.870750 |
| 1 1 | 3 5 | 111 | | -0.440312 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047897 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047897 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035026 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029941
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= 0.375752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144429 3.930104
2 0.168861 4.594936
3 0.375817 10.226505
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.700251676602434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3616 %
Double Excitation Contribution (+/-): 1.7544 % / 0.8840 %
||T1||/||T2|| : 6.0746
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 | | 0.682504 |
| 3 3 | 1 1 | 151 | | 0.682504 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.108587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5312 %
Double Excitation Contribution (+/-): 0.2698 % / 3.1990 %
||T1||/||T2|| : 5.2753
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 | | -0.682309 |
| 3 3 | 1 1 | 151 | | 0.682309 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.140142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7607 %
Double Excitation Contribution (+/-): 0.3600 % / 1.8793 %
||T1||/||T2|| : 6.6073
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 | | 0.870767 |
| 1 1 | 3 5 | 111 | | -0.440322 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047864 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047864 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035013 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197748
Printed all double excitations greater than 0.029929
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= 0.168861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143719 3.910802
2 0.169113 4.601785
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= 0.169113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143721 3.910860
2 0.169114 4.601832
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.906954606471317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6673 %
Double Excitation Contribution (+/-): 1.4546 % / 0.8781 %
||T1||/||T2|| : 6.4706
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 | | 0.683657 |
| 3 3 | 1 1 | 151 | | 0.683657 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.096031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9174 %
Double Excitation Contribution (+/-): 0.2675 % / 2.8152 %
||T1||/||T2|| : 5.6071
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 | | -0.683786 |
| 3 3 | 1 1 | 151 | | 0.683786 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.127964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035115
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143663 3.909277
Converged root to diff. 0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.932405547916133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6944 %
Double Excitation Contribution (+/-): 1.4283 % / 0.8774 %
||T1||/||T2|| : 6.5094
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 | | 0.683758 |
| 3 3 | 1 1 | 151 | | 0.683758 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.094866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197681
Printed all double excitations greater than 0.030369
*******************************************************************************
--------------------------
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= 0.429318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2085958448 5.6761816775
2 0.3597678663 9.7897816353
3 0.4256797502 11.5833352344
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.867472986396479
@@ 2 2 -112.716300964931406
@@ 2 3 -112.650389080947420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8702 %
Double Excitation Contribution : 9.1298 %
||T1||/||T2|| : 3.1549
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 | | 0.936096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.138714 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.104635 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.072322 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072366 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.095092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8119 %
Double Excitation Contribution : 63.1881 %
||T1||/||T2|| : 0.7633
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 | | 0.133911 |
| 2 1 | 1 4 | 46 | | -0.571425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.281525 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.559804 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.354495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.121346
Printed all double excitations greater than 0.158982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3570 %
Double Excitation Contribution : 23.6430 %
||T1||/||T2|| : 1.7971
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 | | 0.792553 |
| 1 2 | 3 1 | 78 | | -0.352928 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.169562 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.097990 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.257288 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.141821 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.204695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.174765
Printed all double excitations greater than 0.097248
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= 0.425680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208621 5.676880
2 0.359930 9.794194
3 0.425710 11.584166
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.650358535582626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8857 %
Double Excitation Contribution : 9.1143 %
||T1||/||T2|| : 3.1578
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 | | 0.936174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.138581 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.104493 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.072302 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072353 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.094903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8701 %
Double Excitation Contribution : 63.1299 %
||T1||/||T2|| : 0.7642
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 | | 0.134446 |
| 2 1 | 1 4 | 46 | | -0.571779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.281077 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.559412 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.354458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.121441
Printed all double excitations greater than 0.158909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4482 %
Double Excitation Contribution : 23.5518 %
||T1||/||T2|| : 1.8017
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 | | 0.793065 |
| 1 2 | 3 1 | 78 | | -0.353107 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.169485 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.097908 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.256234 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.141544 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.204077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.174869
Printed all double excitations greater than 0.097060
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= 0.359930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209087 5.689558
2 0.362675 9.868899
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= 0.362675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209067 5.689006
2 0.362566 9.865926
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= 0.362566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209068 5.689030
2 0.362571 9.866061
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.713497732571682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1307 %
Double Excitation Contribution : 8.8693 %
||T1||/||T2|| : 3.2054
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 | | 0.937388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.136264 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102149 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.072044 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072179 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.092132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190925
Printed all double excitations greater than 0.059563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7592 %
Double Excitation Contribution : 62.2408 %
||T1||/||T2|| : 0.7789
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 | | 0.143248 |
| 2 1 | 1 4 | 46 | | -0.576874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.272980 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.553442 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.354447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.122897
Printed all double excitations greater than 0.157786
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210145 5.718339
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210138 5.718133
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.865931296288394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5944 %
Double Excitation Contribution : 8.4056 %
||T1||/||T2|| : 3.3010
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 | | 0.939638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.131596 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.097534 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.071469 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.071780 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.086929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.191410
Printed all double excitations greater than 0.057985
*******************************************************************************
--------------------------
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= 0.379703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545079174 4.2043743047
2 0.3156655221 8.5896958029
3 0.3675475835 10.0014785110
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.921560913765902
@@ 2 2 -112.760403309125934
@@ 2 3 -112.708521247663029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8047 %
Double Excitation Contribution (+/-): 0.3814 % / 1.8140 %
||T1||/||T2|| : 6.6747
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 | | 0.952247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040949 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.060673 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.047370 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041265 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.037289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0223 %
Double Excitation Contribution (+/-): 2.8715 % / 15.1063 %
||T1||/||T2|| : 2.1360
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 | | -0.840331 |
| 2 1 | 1 5 | 61 | | 0.249572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.086984 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.152979 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.216716 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.240280 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.117661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.181132
Printed all double excitations greater than 0.084800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9819 %
Double Excitation Contribution (+/-): 7.9073 % / 45.1107 %
||T1||/||T2|| : 0.9414
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 | | -0.372585 |
| 1 2 | 3 1 | 78 | | 0.194177 |
| 2 1 | 1 4 | 46 | | -0.510094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.240292 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.421176 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.420089 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.162015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.137087
Printed all double excitations greater than 0.145627
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= 0.367548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154625 4.207566
2 0.316022 8.599401
3 0.368041 10.014902
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= 0.368041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154622 4.207486
2 0.316018 8.599296
3 0.368026 10.014500
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.708042731610661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8132 %
Double Excitation Contribution (+/-): 0.3798 % / 1.8070 %
||T1||/||T2|| : 6.6880
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 | | 0.952340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040798 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.060514 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.047187 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041139 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.037220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1973 %
Double Excitation Contribution (+/-): 2.8203 % / 14.9824 %
||T1||/||T2|| : 2.1488
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 | | -0.841718 |
| 2 1 | 1 5 | 61 | | 0.247834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.086529 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.151472 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.215290 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.239362 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.117542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.181325
Printed all double excitations greater than 0.084386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3045 %
Double Excitation Contribution (+/-): 7.8855 % / 44.8099 %
||T1||/||T2|| : 0.9475
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 | | -0.380001 |
| 1 2 | 3 1 | 78 | | 0.197832 |
| 2 1 | 1 4 | 46 | | -0.506476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.239971 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.418802 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.419385 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.162458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.137557
Printed all double excitations greater than 0.145183
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= 0.316018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155109 4.220741
2 0.317455 8.638393
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= 0.317455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155099 4.220465
2 0.317418 8.637378
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.758651011478378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8482 %
Double Excitation Contribution (+/-): 0.3738 % / 1.7780 %
||T1||/||T2|| : 6.7434
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 | | 0.952730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040172 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.059789 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.046475 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040586 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.036912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9009 %
Double Excitation Contribution (+/-): 2.6144 % / 14.4847 %
||T1||/||T2|| : 2.2019
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 | | -0.847232 |
| 2 1 | 1 5 | 61 | | 0.240653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.084702 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.145257 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.209880 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.235373 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.116860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.182100
Printed all double excitations greater than 0.082702
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156487 4.258229
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156481 4.258067
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.919587749293001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9427 %
Double Excitation Contribution (+/-): 0.3575 % / 1.6998 %
||T1||/||T2|| : 6.8999
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 | | 0.953764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.038508 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.057895 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.044470 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.038991 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.036000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028686
*******************************************************************************
--------------------------
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= 0.429318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2085958448 5.6761816775
2 0.3597678663 9.7897816353
3 0.4256797502 11.5833352344
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.867472986396493
@@ 3 2 -112.716300964931420
@@ 3 3 -112.650389080947420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8702 %
Double Excitation Contribution : 9.1298 %
||T1||/||T2|| : 3.1549
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 | | 0.936096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.104635 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.138714 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095092 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.072322 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8119 %
Double Excitation Contribution : 63.1881 %
||T1||/||T2|| : 0.7633
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 | | 0.133911 |
| 3 1 | 1 4 | 46 | | -0.571425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.559804 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.281525 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.354495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.121346
Printed all double excitations greater than 0.158982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3570 %
Double Excitation Contribution : 23.6430 %
||T1||/||T2|| : 1.7971
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 | | 0.792553 |
| 1 3 | 3 1 | 84 | | -0.352928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.097990 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.169562 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.204695 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.257288 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.141821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.174765
Printed all double excitations greater than 0.097248
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= 0.425680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208621 5.676880
2 0.359930 9.794194
3 0.425710 11.584166
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.650358535582626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8857 %
Double Excitation Contribution : 9.1143 %
||T1||/||T2|| : 3.1578
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 | | 0.936174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.104493 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.138581 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.094903 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.072302 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8701 %
Double Excitation Contribution : 63.1299 %
||T1||/||T2|| : 0.7642
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 | | 0.134446 |
| 3 1 | 1 4 | 46 | | -0.571779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.559412 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.281077 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.354458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.121441
Printed all double excitations greater than 0.158909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4482 %
Double Excitation Contribution : 23.5518 %
||T1||/||T2|| : 1.8017
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 | | 0.793065 |
| 1 3 | 3 1 | 84 | | -0.353107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.097908 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.169485 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.204077 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.256234 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.141544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.174869
Printed all double excitations greater than 0.097060
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= 0.359930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209087 5.689558
2 0.362675 9.868899
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= 0.362675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209067 5.689006
2 0.362566 9.865926
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= 0.362566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209068 5.689030
2 0.362571 9.866061
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.713497732571682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1307 %
Double Excitation Contribution : 8.8693 %
||T1||/||T2|| : 3.2054
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 | | 0.937388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102149 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.136264 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.092132 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.072044 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190925
Printed all double excitations greater than 0.059563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7592 %
Double Excitation Contribution : 62.2408 %
||T1||/||T2|| : 0.7789
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 | | 0.143248 |
| 3 1 | 1 4 | 46 | | -0.576874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.553442 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.272980 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.354447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.122897
Printed all double excitations greater than 0.157786
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210145 5.718339
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210138 5.718133
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.865931296288409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5944 %
Double Excitation Contribution : 8.4056 %
||T1||/||T2|| : 3.3010
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 | | 0.939638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.097534 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.131596 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086929 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.071469 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.071780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.191410
Printed all double excitations greater than 0.057985
*******************************************************************************
--------------------------
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= 0.379703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545079174 4.2043743047
2 0.3156655221 8.5896958029
3 0.3675475835 10.0014785110
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.921560913765902
@@ 3 2 -112.760403309125934
@@ 3 3 -112.708521247663029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8047 %
Double Excitation Contribution (+/-): 0.3814 % / 1.8140 %
||T1||/||T2|| : 6.6747
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 | | 0.952247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.060673 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.047370 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041265 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040949 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.037289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0223 %
Double Excitation Contribution (+/-): 2.8715 % / 15.1063 %
||T1||/||T2|| : 2.1360
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 | | -0.840331 |
| 3 1 | 1 5 | 61 | | 0.249572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.086984 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.216716 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.152979 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.240280 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.117661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.181132
Printed all double excitations greater than 0.084800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9819 %
Double Excitation Contribution (+/-): 7.9073 % / 45.1107 %
||T1||/||T2|| : 0.9414
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 | | -0.372585 |
| 1 3 | 3 1 | 84 | | 0.194177 |
| 3 1 | 1 4 | 46 | | -0.510094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.421176 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.240292 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.420089 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.162015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.137087
Printed all double excitations greater than 0.145627
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= 0.367548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154625 4.207566
2 0.316022 8.599401
3 0.368041 10.014902
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= 0.368041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154622 4.207486
2 0.316018 8.599296
3 0.368026 10.014500
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.708042731610661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8132 %
Double Excitation Contribution (+/-): 0.3798 % / 1.8070 %
||T1||/||T2|| : 6.6880
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 | | 0.952340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.060514 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.047187 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041139 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040798 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.037220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1973 %
Double Excitation Contribution (+/-): 2.8203 % / 14.9824 %
||T1||/||T2|| : 2.1488
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 | | -0.841718 |
| 3 1 | 1 5 | 61 | | 0.247834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.086529 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.215290 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.151472 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.239362 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.117542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.181325
Printed all double excitations greater than 0.084386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3045 %
Double Excitation Contribution (+/-): 7.8855 % / 44.8099 %
||T1||/||T2|| : 0.9475
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 | | -0.380001 |
| 1 3 | 3 1 | 84 | | 0.197832 |
| 3 1 | 1 4 | 46 | | -0.506476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.418802 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.239971 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.419385 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.162458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.137557
Printed all double excitations greater than 0.145183
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= 0.316018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155109 4.220741
2 0.317455 8.638393
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= 0.317455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155099 4.220465
2 0.317418 8.637378
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.758651011478378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8482 %
Double Excitation Contribution (+/-): 0.3738 % / 1.7780 %
||T1||/||T2|| : 6.7434
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 | | 0.952730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.059789 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.046475 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040586 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040172 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.036912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9009 %
Double Excitation Contribution (+/-): 2.6144 % / 14.4847 %
||T1||/||T2|| : 2.2019
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 | | -0.847232 |
| 3 1 | 1 5 | 61 | | 0.240653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.084702 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.209880 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.145257 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.235373 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.116860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.182100
Printed all double excitations greater than 0.082702
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156487 4.258229
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156481 4.258067
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.919587749293001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9427 %
Double Excitation Contribution (+/-): 0.3575 % / 1.6998 %
||T1||/||T2|| : 6.8999
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 | | 0.953764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.057895 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.044470 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.038991 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.038508 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.036000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028686
*******************************************************************************
--------------------------
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= 0.544767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1853840859 5.0445575871
2 0.1876875795 5.1072388368
3 0.4477593254 12.1841510369
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.890684745323043
@@ 4 2 -112.888381251713241
@@ 4 3 -112.628309505800743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6334 %
Double Excitation Contribution : 16.3666 %
||T1||/||T2|| : 2.2605
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 | | 0.635755 |
| 3 2 | 1 1 | 31 | | -0.635755 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.170871 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.170871 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.170871 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.170871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.182903
Printed all double excitations greater than 0.080911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7152 %
Double Excitation Contribution : 19.2848 %
||T1||/||T2|| : 2.0458
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 | | 0.624735 |
| 3 2 | 1 1 | 31 | | 0.624735 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.178179 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.178179 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.191656 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.191656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.179683
Printed all double excitations greater than 0.087829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0208 %
Double Excitation Contribution : 98.9792 %
||T1||/||T2|| : 0.1016
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 | | 0.039887 |
| 3 2 | 1 1 | 31 | | 0.039887 |
| 4 1 | 1 5 | 25 | | 0.078583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.020206
Printed all double excitations greater than 0.198977
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= 0.447759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186021 5.061889
2 0.188689 5.134494
3 0.453013 12.327104
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= 0.453013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185986 5.060928
2 0.188637 5.133079
3 0.452744 12.319795
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= 0.452744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185989 5.061019
2 0.188641 5.133184
3 0.452758 12.320170
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.623310895884984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6852 %
Double Excitation Contribution : 15.3148 %
||T1||/||T2|| : 2.3515
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 | | 0.639843 |
| 3 2 | 1 1 | 31 | | -0.639843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.163813 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.163813 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.163813 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.163813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.184049
Printed all double excitations greater than 0.078268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7155 %
Double Excitation Contribution : 18.2845 %
||T1||/||T2|| : 2.1140
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 | | 0.628696 |
| 3 2 | 1 1 | 31 | | 0.628696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.172033 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.172033 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.185593 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.185593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.180793
Printed all double excitations greater than 0.085521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0130 %
Double Excitation Contribution : 98.9870 %
||T1||/||T2|| : 0.1012
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 | | 0.037582 |
| 3 2 | 1 1 | 31 | | 0.037582 |
| 4 1 | 1 5 | 25 | | 0.080373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.020130
Printed all double excitations greater than 0.198984
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= 0.188641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187501 5.102163
2 0.190827 5.192680
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= 0.190827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187484 5.101700
2 0.190808 5.192145
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.885261024294962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6460 %
Double Excitation Contribution : 13.3540 %
||T1||/||T2|| : 2.5472
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 | | 0.647398 |
| 3 2 | 1 1 | 31 | | -0.647398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.149955 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149955 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.149955 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.149955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.186168
Printed all double excitations greater than 0.073086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6474 %
Double Excitation Contribution : 16.3526 %
||T1||/||T2|| : 2.2617
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 | | 0.636279 |
| 3 2 | 1 1 | 31 | | 0.636279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.159744 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.159744 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.173366 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.173366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.182918
Printed all double excitations greater than 0.080877
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187508 5.102360
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.888560542679997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6610 %
Double Excitation Contribution : 13.3390 %
||T1||/||T2|| : 2.5489
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 | | 0.647454 |
| 3 2 | 1 1 | 31 | | -0.647454 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.149855 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149855 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.149855 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.149855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.186184
Printed all double excitations greater than 0.073045
*******************************************************************************
--------------------------
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= 0.500255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688337706 4.5942005991
2 0.1803247322 4.9068855713
3 0.4021966425 10.9443273659
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.907235060608187
@@ 4 2 -112.895744098965906
@@ 4 3 -112.673872188736354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1699 %
Double Excitation Contribution (+/-): 0.2710 % / 3.5591 %
||T1||/||T2|| : 5.0109
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 | | 0.680924 |
| 3 2 | 1 1 | 31 | | 0.680924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.067171 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.067171 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.083670 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.083670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1163 %
Double Excitation Contribution (+/-): 0.2793 % / 4.6044 %
||T1||/||T2|| : 4.4132
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 | | -0.678230 |
| 3 2 | 1 1 | 31 | | 0.678230 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.073608 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.073608 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.096934 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.096934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9767 %
Double Excitation Contribution (+/-): 6.9916 % / 92.0318 %
||T1||/||T2|| : 0.0993
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 | | -0.068890 |
| 3 2 | 1 1 | 31 | | 0.068890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.244191 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.888454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.019765
Printed all double excitations greater than 0.199021
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= 0.402197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168846 4.594525
2 0.180906 4.922701
3 0.407518 11.089130
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= 0.407518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168839 4.594350
2 0.180873 4.921791
3 0.407244 11.081678
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= 0.407244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168836 4.594273
2 0.180870 4.921727
3 0.407258 11.082064
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.668810461500385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4526 %
Double Excitation Contribution (+/-): 0.2705 % / 3.2769 %
||T1||/||T2|| : 5.2144
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 | | 0.682009 |
| 3 2 | 1 1 | 31 | | 0.682009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.063067 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.063067 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.079430 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.079430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4253 %
Double Excitation Contribution (+/-): 0.2767 % / 4.2980 %
||T1||/||T2|| : 4.5672
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 | | -0.679426 |
| 3 2 | 1 1 | 31 | | 0.679426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.069683 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.069683 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.093024 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.093024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195372
Printed all double excitations greater than 0.042777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9284 %
Double Excitation Contribution (+/-): 7.0621 % / 92.0096 %
||T1||/||T2|| : 0.0968
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 | | -0.067122 |
| 3 2 | 1 1 | 31 | | 0.067122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.245476 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.887940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.019270
Printed all double excitations greater than 0.199069
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= 0.180870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169094 4.601289
2 0.182081 4.954671
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= 0.182081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169103 4.601519
2 0.182088 4.954872
Converged root to diff. -0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.893980622588160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8998 %
Double Excitation Contribution (+/-): 0.2676 % / 2.8326 %
||T1||/||T2|| : 5.5907
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 | | 0.683719 |
| 3 2 | 1 1 | 31 | | 0.683719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056263 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056263 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072273 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9314 %
Double Excitation Contribution (+/-): 0.2709 % / 3.7977 %
||T1||/||T2|| : 4.8558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.681379 |
| 3 2 | 1 1 | 31 | | 0.681379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.063071 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.063071 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.086219 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.086219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040342
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169110 4.601728
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.906958416353035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9162 %
Double Excitation Contribution (+/-): 0.2673 % / 2.8165 %
||T1||/||T2|| : 5.6060
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 | | 0.683780 |
| 3 2 | 1 1 | 31 | | 0.683780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.055997 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.055997 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072016 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035122
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5996178723
Total MP2 energy: -113.0448474858
Total CC2 energy: -113.0902070188
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2220374 | 6.04195 | 48731.584 | 92.96 |
| ^1A1 | 2 | 0.2720056 | 7.40165 | 59698.326 | 87.93 |
| ^1A1 | 3 | 0.4901517 | 13.33770 | 107575.852 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1616863 | 4.39971 | 35486.039 | 98.11 |
| ^3A1 | 2 | 0.1884534 | 5.12808 | 41360.735 | 97.76 |
| ^3A1 | 3 | 0.3962747 | 10.78318 | 86972.243 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2232112 | 6.07388 | 48989.187 | 93.30 |
| ^1B1 | 2 | 0.4330549 | 11.78402 | 95044.570 | 88.70 |
| ^1B1 | 3 | 0.4611455 | 12.54841 | 101209.743 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1735339 | 4.72210 | 38086.287 | 98.52 |
| ^3B1 | 2 | 0.3496840 | 9.51539 | 76746.776 | 96.91 |
| ^3B1 | 3 | 0.4215981 | 11.47227 | 92530.079 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2232112 | 6.07388 | 48989.187 | 93.30 |
| ^1B2 | 2 | 0.4330549 | 11.78402 | 95044.570 | 88.70 |
| ^1B2 | 3 | 0.4611455 | 12.54841 | 101209.743 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1735339 | 4.72210 | 38086.287 | 98.52 |
| ^3B2 | 2 | 0.3496840 | 9.51539 | 76746.776 | 96.91 |
| ^3B2 | 3 | 0.4215981 | 11.47227 | 92530.079 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2108717 | 5.73811 | 46280.997 | 91.54 |
| ^1A2 | 2 | 0.2220390 | 6.04199 | 48731.937 | 90.00 |
| ^1A2 | 3 | 0.6114973 | 16.63969 | 134208.133 | 87.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1884515 | 5.12803 | 41360.323 | 97.76 |
| ^3A2 | 2 | 0.2088839 | 5.68402 | 45844.716 | 97.24 |
| ^3A2 | 3 | 0.6127641 | 16.67416 | 134486.164 | 96.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8681695836
2 ^1A1 -112.8182014305
3 ^1A1 -112.6000553686
1 ^3A1 -112.9285207251
2 ^3A1 -112.9017536405
3 ^3A1 -112.6939323181
1 ^1B1 -112.8669958589
2 ^1B1 -112.6571520913
3 ^1B1 -112.6290614964
1 ^3B1 -112.9166731238
2 ^3B1 -112.7405229734
3 ^3B1 -112.6686089539
1 ^1B2 -112.8669958589
2 ^1B2 -112.6571520913
3 ^1B2 -112.6290614964
1 ^3B2 -112.9166731238
2 ^3B2 -112.7405229734
3 ^3B2 -112.6686089539
1 ^1A2 -112.8793352768
2 ^1A2 -112.8681679741
3 ^1A2 -112.4787097671
1 ^3A2 -112.9017555191
2 ^3A2 -112.8813231211
3 ^3A2 -112.4774429620
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0902070188
Total CCSD energy: -113.0285547419
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1766485 | 4.80685 | 38769.865 | 92.04 |
| ^1A1 | 2 | 0.2981907 | 8.11418 | 65445.286 | 91.50 |
| ^1A1 | 3 | 0.5111967 | 13.91037 | 112194.701 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1232616 | 3.35412 | 27052.799 | 98.47 |
| ^3A1 | 2 | 0.1510880 | 4.11131 | 33159.991 | 98.04 |
| ^3A1 | 3 | 0.3822113 | 10.40050 | 83885.675 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2052413 | 5.58490 | 45045.247 | 93.95 |
| ^1B1 | 2 | 0.4009916 | 10.91154 | 88007.489 | 77.81 |
| ^1B1 | 3 | 0.4293180 | 11.68234 | 94224.419 | 80.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1518326 | 4.13158 | 33323.405 | 98.63 |
| ^3B1 | 2 | 0.3346772 | 9.10703 | 73453.161 | 95.98 |
| ^3B1 | 3 | 0.3797031 | 10.33225 | 83335.199 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2052413 | 5.58490 | 45045.247 | 93.95 |
| ^1B2 | 2 | 0.4009916 | 10.91154 | 88007.489 | 77.81 |
| ^1B2 | 3 | 0.4293180 | 11.68234 | 94224.419 | 80.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1518326 | 4.13158 | 33323.405 | 98.63 |
| ^3B2 | 2 | 0.3346772 | 9.10703 | 73453.161 | 95.98 |
| ^3B2 | 3 | 0.3797031 | 10.33225 | 83335.199 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1732887 | 4.71543 | 38032.475 | 91.47 |
| ^1A2 | 2 | 0.1766489 | 4.80686 | 38769.960 | 88.55 |
| ^1A2 | 3 | 0.5447672 | 14.82387 | 119562.575 | 1.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1510882 | 4.11132 | 33160.033 | 98.04 |
| ^3A2 | 2 | 0.1669245 | 4.54225 | 36635.696 | 97.29 |
| ^3A2 | 3 | 0.5002549 | 13.61263 | 109793.268 | 0.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8519062389
2 ^1A1 -112.7303640760
3 ^1A1 -112.5173580639
1 ^3A1 -112.9052931191
2 ^3A1 -112.8774667063
3 ^3A1 -112.6463434804
1 ^1B1 -112.8233134909
2 ^1B1 -112.6275631126
3 ^1B1 -112.5992366957
1 ^3B1 -112.8767221349
2 ^3B1 -112.6938775117
3 ^3B1 -112.6488516330
1 ^1B2 -112.8233134909
2 ^1B2 -112.6275631126
3 ^1B2 -112.5992366957
1 ^3B2 -112.8767221349
2 ^3B2 -112.6938775117
3 ^3B2 -112.6488516330
1 ^1A2 -112.8552660329
2 ^1A2 -112.8519058065
3 ^1A2 -112.4837875630
1 ^3A2 -112.8774665137
2 ^3A2 -112.8616302270
3 ^3A2 -112.5282997983
Total SCF energy: -112.5996178723
Total RSTAR energy: -113.0285547419
Total CC3 energy: -113.0760688312
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1908166 | 5.19238 | 41879.400 | 88.79 |
| ^1A1 | 2 | 0.2980339 | 8.10991 | 65410.869 | 81.20 |
| ^1A1 | 3 | 0.4604537 | 12.52958 | 101057.904 | 30.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1436633 | 3.90928 | 31530.446 | 97.69 |
| ^3A1 | 2 | 0.1691142 | 4.60183 | 37116.282 | 96.92 |
| ^3A1 | 3 | 0.3758172 | 10.22650 | 82482.331 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2101375 | 5.71813 | 46119.858 | 91.59 |
| ^1B1 | 2 | 0.3625711 | 9.86606 | 79575.157 | 37.76 |
| ^1B1 | 3 | 0.4257103 | 11.58417 | 93432.609 | 76.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1564811 | 4.25807 | 34343.627 | 97.94 |
| ^3B1 | 2 | 0.3174178 | 8.63738 | 69665.158 | 82.90 |
| ^3B1 | 3 | 0.3680261 | 10.01450 | 80772.392 | 47.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2101375 | 5.71813 | 46119.858 | 91.59 |
| ^1B2 | 2 | 0.3625711 | 9.86606 | 79575.157 | 37.76 |
| ^1B2 | 3 | 0.4257103 | 11.58417 | 93432.609 | 76.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1564811 | 4.25807 | 34343.627 | 97.94 |
| ^3B2 | 2 | 0.3174178 | 8.63738 | 69665.158 | 82.90 |
| ^3B2 | 3 | 0.3680261 | 10.01450 | 80772.392 | 47.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1875083 | 5.10236 | 41153.312 | 86.66 |
| ^1A2 | 2 | 0.1908078 | 5.19214 | 41877.473 | 83.65 |
| ^1A2 | 3 | 0.4527579 | 12.32017 | 99368.880 | 1.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1691104 | 4.60173 | 37115.446 | 96.92 |
| ^3A2 | 2 | 0.1820882 | 4.95487 | 39963.742 | 95.93 |
| ^3A2 | 3 | 0.4072584 | 11.08206 | 89382.880 | 0.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8852522427
2 ^1A1 -112.7780349789
3 ^1A1 -112.6156151376
1 ^3A1 -112.9324055479
2 ^3A1 -112.9069546065
3 ^3A1 -112.7002516766
1 ^1B1 -112.8659312963
2 ^1B1 -112.7134977326
3 ^1B1 -112.6503585356
1 ^3B1 -112.9195877493
2 ^3B1 -112.7586510115
3 ^3B1 -112.7080427316
1 ^1B2 -112.8659312963
2 ^1B2 -112.7134977326
3 ^1B2 -112.6503585356
1 ^3B2 -112.9195877493
2 ^3B2 -112.7586510115
3 ^3B2 -112.7080427316
1 ^1A2 -112.8885605427
2 ^1A2 -112.8852610243
3 ^1A2 -112.6233108959
1 ^3A2 -112.9069584164
2 ^3A2 -112.8939806226
3 ^3A2 -112.6688104615
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 40600.673 4079.726
Date and time (Linux) : Wed Oct 9 15:51:24 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 16 minutes 42 seconds
Total wall time used in DALTON: 1 hour 8 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 15:51:24 2019
Host name : nazare062.cluster
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