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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 14:42:14 2019
Host name : nazare065.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 2.300
*******************************************************************
*********** 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 0.98589333 Isotope 1
6 : 0.00000000 0.00000000 -1.31410667 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 -1.3141066690
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.156451 0.000000 1.000000 0.000000
IC 10.156451 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 49759.41 MHz ( 1.659795 cm-1)
@ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.684579 -11.345678 -1.539720 -0.800524 -0.471556
-0.162842
Huckel EWMO eigenvalues for symmetry : 2
-0.700707 -0.322393
Huckel EWMO eigenvalues for symmetry : 3
-0.700707 -0.322393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:42:14 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.20 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.514051120 2.11D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.005377
@ MULPOP C 0.50; O -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.740312688 5.02D-01 -2.26D-01 5 1 1 0
Virial theorem: -V/T = 2.005205
@ MULPOP C 0.08; O -0.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.751936963 2.53D-01 -1.16D-02 5 1 1 0
Virial theorem: -V/T = 2.002800
@ MULPOP C 0.22; O -0.22;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.754653521 8.56D-02 -2.72D-03 5 1 1 0
Virial theorem: -V/T = 2.005730
@ MULPOP C 0.14; O -0.14;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.755110014 1.29D-02 -4.56D-04 5 1 1 0
Virial theorem: -V/T = 2.004897
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 6 -112.755134683 5.61D-03 -2.47D-05 5 1 1 0
Virial theorem: -V/T = 2.004887
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 7 -112.755137315 8.45D-04 -2.63D-06 5 1 1 0
Virial theorem: -V/T = 2.004909
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 8 -112.755137420 1.47D-04 -1.05D-07 5 1 1 0
Virial theorem: -V/T = 2.004911
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 9 -112.755137422 1.28D-05 -2.57D-09 5 1 1 0
Virial theorem: -V/T = 2.004910
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 10 -112.755137422 1.70D-06 -2.20D-11 5 1 1 0
Virial theorem: -V/T = 2.004910
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 11 -112.755137422 3.24D-07 -3.13D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.755137422457 3.24D-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 -20.66680925 -11.39825132 -1.46203324 -0.79667579 -0.56169434
0.26093893 0.31016149 0.64754054 0.72532770 0.81471898
1.02738587 1.21946660 1.38439677 1.76043550 2.35759494
2.56020401 2.75494070 3.06888907 3.23555933 3.37481848
4.00673913 4.61031023 5.12661803 5.81994962 6.66286976
2 B1 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876
1.84497477 2.18595734 2.90463244 3.19685866 3.34297641
3.79770329 4.09163902 5.52004364 6.52929600 7.02239428
7.51993349
3 B2 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876
1.84497477 2.18595734 2.90463244 3.19685866 3.34297641
3.79770329 4.09163902 5.52004364 6.52929600 7.02239428
7.51993349
4 A2 0.81471898 1.76043550 3.06888907 3.23555933 5.81994962
6.73647175
E(LUMO) : 0.10620969 au (symmetry 3)
- E(HOMO) : -0.56169434 au (symmetry 1)
------------------------------------------
gap : 0.66790404 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.384 0.076
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.755137422457
@ Nuclear repulsion: 20.869565217391
@ Electronic energy: -133.624702639849
@ Final gradient norm: 0.000000324099
Date and time (Linux) : Wed Oct 9 14:42:14 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0012 0.9974 -0.0245 -0.0099 0.0126 0.0743 -0.0038
2 C :s 0.0041 -0.0088 0.3499 0.6132 0.6145 0.1591 0.3834
3 C :s -0.0006 0.0041 0.0000 0.0186 -0.0062 -0.4199 0.8042
4 C :s 0.0003 -0.0018 -0.0917 -0.1481 0.1955 3.5615 -2.6680
5 C :pz 0.0003 0.0081 0.2998 0.1449 -0.7140 0.1264 -0.1174
6 C :pz 0.0030 -0.0061 -0.0549 -0.0150 0.0724 0.3171 -0.3179
7 C :pz 0.0011 -0.0026 -0.0903 -0.0783 0.1401 1.7286 1.2914
8 C :dxx -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057
9 C :dyy -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057
10 C :dzz 0.0003 0.0015 0.0151 0.0101 -0.0126 -0.0523 0.0717
11 C :dxx -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895
12 C :dyy -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895
13 C :dzz 0.0008 0.0017 0.0123 0.0152 -0.0118 -0.1309 0.6854
14 C :fxxz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250
15 C :fyyz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250
16 C :fzzz 0.0000 0.0004 0.0042 0.0013 -0.0024 0.0189 0.0258
17 O :s 0.9950 -0.0001 -0.0121 -0.0043 0.0012 0.0117 0.0062
18 O :s -0.0173 0.0011 0.8145 -0.4677 -0.0150 -0.2473 -0.0716
19 O :s 0.0062 -0.0002 -0.0022 -0.0074 0.0023 0.1840 0.0627
20 O :s -0.0038 0.0007 -0.0895 -0.1106 0.0102 -3.0658 -1.1852
21 O :pz -0.0048 -0.0021 -0.2060 -0.6813 0.4595 0.0058 0.1356
22 O :pz 0.0057 0.0027 0.0295 0.0486 -0.0329 0.1224 -0.0421
23 O :pz 0.0031 0.0005 0.0546 0.0628 -0.0031 0.7816 0.4164
24 O :dxx 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051
25 O :dyy 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051
26 O :dzz 0.0014 0.0000 0.0060 0.0053 -0.0041 0.0171 0.0057
27 O :dxx 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460
28 O :dyy 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460
29 O :dzz 0.0019 -0.0008 0.0083 0.0082 -0.0073 0.0701 0.0741
Orbital 8 9 10 11 12 13 14
1 C :s -0.2053 -0.0673 -0.0000 -0.1321 0.5200 0.0268 0.0000
2 C :s -0.8763 0.0780 -0.0000 -0.4558 2.9306 0.0336 0.0000
3 C :s -0.4501 0.1362 0.0000 -0.3472 -1.5318 -0.3533 -0.0000
4 C :s 1.1338 -1.1058 -0.0000 -2.7593 2.4262 -0.0866 0.0000
5 C :pz -0.0511 0.6314 -0.0000 0.0413 0.0360 -1.5171 0.0000
6 C :pz -1.3716 0.2433 0.0000 -0.9826 -0.6342 0.4494 -0.0000
7 C :pz 0.3716 -1.2450 -0.0000 -2.0595 -0.0741 -0.5742 0.0000
8 C :dxx -0.0392 0.0277 -0.0148 -0.0325 -0.1948 -0.0630 0.0084
9 C :dyy -0.0392 0.0277 0.0148 -0.0325 -0.1948 -0.0630 -0.0084
10 C :dzz -0.0643 -0.0191 0.0000 -0.0481 -0.2302 -0.0128 -0.0000
11 C :dxx -0.2855 0.3012 0.4946 -0.1506 -1.3629 0.0797 -0.1794
12 C :dyy -0.2855 0.3012 -0.4946 -0.1506 -1.3629 0.0797 0.1794
13 C :dzz -0.5300 -0.4834 0.0000 -0.4738 -1.3510 -1.4124 -0.0000
14 C :fxxz 0.0606 -0.0157 0.0081 0.0382 0.0181 -0.0693 0.0638
15 C :fyyz 0.0606 -0.0157 -0.0081 0.0382 0.0181 -0.0693 -0.0638
16 C :fzzz 0.0561 -0.0769 -0.0000 0.0009 -0.0057 -0.1192 0.0000
17 O :s -0.0323 0.0127 -0.0000 -0.1966 0.0160 0.1478 0.0000
18 O :s 0.1549 -0.1864 -0.0000 -1.0453 0.0161 0.6879 0.0000
19 O :s 0.3422 0.0435 -0.0000 -1.1598 0.0216 0.2273 0.0000
20 O :s -0.2518 1.2022 0.0000 9.8840 0.8568 1.3386 -0.0000
21 O :pz 0.1096 0.6961 -0.0000 -0.0204 0.2565 -0.3086 0.0000
22 O :pz 0.5436 -0.2357 0.0000 0.1470 -0.1454 -1.3701 -0.0000
23 O :pz -2.0113 -0.4942 0.0000 -2.3777 -0.9659 0.1342 -0.0000
24 O :dxx 0.0460 0.0002 0.0034 -0.0918 -0.0014 0.0128 -0.0058
25 O :dyy 0.0460 0.0002 -0.0034 -0.0918 -0.0014 0.0128 0.0058
26 O :dzz 0.0146 0.0107 0.0000 -0.1107 -0.0004 0.0109 -0.0000
27 O :dxx 0.2348 0.0018 0.0417 -0.9126 -0.0209 0.2114 0.4956
28 O :dyy 0.2348 0.0018 -0.0417 -0.9126 -0.0209 0.2114 -0.4956
29 O :dzz 0.3009 0.1700 -0.0000 -0.9166 0.1357 0.2145 0.0000
30 O :fxxz -0.0381 0.0061 0.0004 -0.0108 0.0140 0.0563 -0.0025
31 O :fyyz -0.0381 0.0061 -0.0004 -0.0108 0.0140 0.0563 0.0025
32 O :fzzz -0.0456 -0.0009 0.0000 -0.0148 0.0001 0.0614 -0.0000
Orbital 15
1 C :s -0.3739
2 C :s -1.6389
3 C :s -0.8801
4 C :s 0.0567
5 C :pz 1.5370
6 C :pz -4.7973
7 C :pz -1.1360
8 C :dxx -0.1416
9 C :dyy -0.1416
10 C :dzz -0.1297
11 C :dxx -0.2589
12 C :dyy -0.2589
13 C :dzz -1.3120
14 C :fxxz 0.1571
15 C :fyyz 0.1571
16 C :fzzz 0.0535
17 O :s -0.2082
18 O :s -1.0212
19 O :s 0.2303
20 O :s 4.9154
21 O :pz -0.8783
22 O :pz 0.2969
23 O :pz -2.3261
24 O :dxx 0.0362
25 O :dyy 0.0362
26 O :dzz 0.0255
27 O :dxx -0.1144
28 O :dyy -0.1144
29 O :dzz 1.0067
30 O :fxxz -0.0524
31 O :fyyz -0.0524
32 O :fzzz -0.1055
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886
2 C :px 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983
3 C :px 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011
4 C :dxz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726
5 C :dxz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006
6 C :fxxx -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
7 C :fxyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
8 C :fxzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603
9 O :px -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784
10 O :px 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152
11 O :px -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967
12 O :dxz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006
13 O :dxz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513
14 O :fxxx -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
15 O :fxyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
16 O :fxzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240
Orbital 8 9 10 11
1 C :px 0.0000 -0.1466 -0.1512 -0.7818
2 C :px -0.0000 0.5684 0.4214 5.9177
3 C :px 0.0000 0.1170 0.3897 -0.5082
4 C :dxz 0.0000 0.7950 -0.7236 -0.1189
5 C :dxz 0.0000 -0.3674 0.8524 -0.1739
6 C :fxxx -0.2035 -0.0957 -0.1405 -0.8554
7 C :fxyy 0.6106 -0.0957 -0.1405 -0.8554
8 C :fxzz 0.0000 0.0369 0.4918 -1.0679
9 O :px -0.0000 -2.6804 -1.8589 -0.3048
10 O :px -0.0000 4.1086 2.6108 0.7305
11 O :px -0.0000 0.2675 -0.3440 0.1396
12 O :dxz 0.0000 -0.0285 -0.0114 0.0511
13 O :dxz -0.0000 0.3260 0.3890 -0.3528
14 O :fxxx -0.0078 -0.2998 -0.1778 -0.0456
15 O :fxyy 0.0233 -0.2998 -0.1778 -0.0456
16 O :fxzz -0.0000 -0.2430 -0.3018 -0.0768
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886
2 C :py 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983
3 C :py 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011
4 C :dyz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726
5 C :dyz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006
6 C :fxxy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
7 C :fyyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176
8 C :fyzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603
9 O :py -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784
10 O :py 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152
11 O :py -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967
12 O :dyz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006
13 O :dyz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513
14 O :fxxy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
15 O :fyyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121
16 O :fyzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240
Orbital 8 9 10 11
1 C :py 0.0000 -0.1466 -0.1512 -0.7818
2 C :py -0.0000 0.5684 0.4214 5.9177
3 C :py 0.0000 0.1170 0.3897 -0.5082
4 C :dyz -0.0000 0.7950 -0.7236 -0.1189
5 C :dyz 0.0000 -0.3674 0.8524 -0.1739
6 C :fxxy 0.6106 -0.0957 -0.1405 -0.8554
7 C :fyyy -0.2035 -0.0957 -0.1405 -0.8554
8 C :fyzz 0.0000 0.0369 0.4918 -1.0679
9 O :py -0.0000 -2.6804 -1.8589 -0.3048
10 O :py 0.0000 4.1086 2.6108 0.7305
11 O :py -0.0000 0.2675 -0.3440 0.1396
12 O :dyz 0.0000 -0.0285 -0.0114 0.0511
13 O :dyz -0.0000 0.3260 0.3890 -0.3528
14 O :fxxy 0.0233 -0.2998 -0.1778 -0.0456
15 O :fyyy -0.0078 -0.2998 -0.1778 -0.0456
16 O :fyzz -0.0000 -0.2430 -0.3018 -0.0768
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0297 0.0167 0.3952 1.1098 0.0985 0.0044
2 C :dxy 0.9892 -0.3588 -0.1088 -0.6154 0.0741 -0.1301
3 C :fxyz 0.0161 0.1277 0.9427 -0.3732 0.3529 -0.1503
4 O :dxy 0.0069 -0.0116 0.0059 0.0062 -0.1820 -1.1600
5 O :dxy 0.0834 0.9912 -0.4015 0.1874 -0.0445 0.6636
6 O :fxyz 0.0009 -0.0050 -0.0931 -0.0178 1.0223 -0.1964
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:42:14 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.1550018458652289
Iter. 1: Coupled cluster CC2 energy : -113.1539900266131156
Iter. 2: Coupled cluster CC2 energy : -113.1637124027922141
Iter. 3: Coupled cluster CC2 energy : -113.1679270535000938
Iter. 4: Coupled cluster CC2 energy : -113.1676341854338403
Iter. 5: Coupled cluster CC2 energy : -113.1675670170335195
Iter. 6: Coupled cluster CC2 energy : -113.1675880693838252
Iter. 7: Coupled cluster CC2 energy : -113.1675881410490661
Iter. 8: Coupled cluster CC2 energy : -113.1675870162206081
Iter. 9: Coupled cluster CC2 energy : -113.1675870121428602
CC2 energy converged to within 0.10D-07 is -113.167587012143
Final 2-norm of the CC vector function: 4.00777188D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7551374225
Total MP2 energy: -113.1550018459
Total CC2 energy: -113.1675870121
+--------------------------------------------+
! 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.151
Start vector guessed from diagonal
... selected element no.136
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 0.3376503016 9.1879320851
2 0.4444541542 12.0942127527
3 0.5299862478 14.4216594145
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.829936710554932
@@ 1 2 -112.723132857979252
@@ 1 3 -112.637600764356932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9540 %
Double Excitation Contribution : 4.0460 %
||T1||/||T2|| : 4.8699
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 | | -0.674283 |
| 3 3 | 1 1 | 151 | | 0.674283 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.078196 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.078196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3761 %
Double Excitation Contribution : 6.6239 %
||T1||/||T2|| : 3.7546
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 | | 0.341272 |
| 2 2 | 1 1 | 136 | | 0.606775 |
| 3 3 | 1 1 | 151 | | 0.606775 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083597 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.137825 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.193263
Printed all double excitations greater than 0.051474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2265 %
Double Excitation Contribution : 4.7735 %
||T1||/||T2|| : 4.4664
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 | | 0.878510 |
| 1 1 | 2 5 | 110 | | 0.237293 |
| 2 2 | 1 1 | 136 | | -0.222341 |
| 3 3 | 1 1 | 151 | | -0.222341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.044151 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067386 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067386 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.054612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043697
--------------------------
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.151
Start vector guessed from diagonal
... selected element no.136
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 0.2691408460 7.3236949680
2 0.2994482885 8.1484024281
3 0.4821247065 13.1192806263
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.898446166110162
@@ 1 2 -112.868138723690194
@@ 1 3 -112.685462305621158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9318 %
Double Excitation Contribution (+/-): 0.5633 % / 0.5048 %
||T1||/||T2|| : 9.6238
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 | | 0.677039 |
| 3 3 | 1 1 | 151 | | 0.677039 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7719 %
Double Excitation Contribution (+/-): 0.2548 % / 0.9734 %
||T1||/||T2|| : 8.9680
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 | | 0.680142 |
| 3 3 | 1 1 | 151 | | -0.680142 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6254 %
Double Excitation Contribution (+/-): 0.4313 % / 0.9432 %
||T1||/||T2|| : 8.4706
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 | | 0.965357 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026132 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.033708 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026132 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.033708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023448
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2915485339 7.9334391721
2 0.4881734942 13.2838765123
3 0.5712768245 15.5452331628
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.876038478233752
@@ 2 2 -112.679413517923265
@@ 2 3 -112.596310187602853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6514 %
Double Excitation Contribution : 4.3486 %
||T1||/||T2|| : 4.6900
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 | | 0.937344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.092105 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075945 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.049580 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.042035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7871 %
Double Excitation Contribution : 8.2129 %
||T1||/||T2|| : 3.3430
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 | | 0.913048 |
| 2 1 | 1 5 | 61 | | 0.196565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.082831 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074547 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.103949 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.132116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9529 %
Double Excitation Contribution : 5.0471 %
||T1||/||T2|| : 4.3374
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 | | 0.957705 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.111322 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.062863 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.090820 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.051484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044932
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164553183 5.8900488308
2 0.4202624448 11.4359228554
3 0.5516592306 15.0114112781
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.951131693833631
@@ 2 2 -112.747324567310272
@@ 2 3 -112.615927781496367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1696 %
Double Excitation Contribution (+/-): 0.2332 % / 0.5971 %
||T1||/||T2|| : 10.9283
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 | | 0.959950 |
| 2 1 | 2 5 | 62 | | -0.239177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021097 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.021056 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8424 %
Double Excitation Contribution (+/-): 0.6161 % / 1.5415 %
||T1||/||T2|| : 6.7342
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 | | 0.952887 |
| 2 1 | 2 4 | 47 | | -0.232269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042837 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.039668 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.044713 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.030801 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.042313 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.031407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4858 %
Double Excitation Contribution (+/-): 0.4383 % / 1.0759 %
||T1||/||T2|| : 8.0649
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 | | 0.969119 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.049719 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.026795 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.038138 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.044426 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | (-) 12528 | -0.025366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024610
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2915485339 7.9334391721
2 0.4881734942 13.2838765123
3 0.5712768245 15.5452331628
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.876038478233752
@@ 3 2 -112.679413517923265
@@ 3 3 -112.596310187602853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6514 %
Double Excitation Contribution : 4.3486 %
||T1||/||T2|| : 4.6900
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 | | 0.937344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075945 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.092105 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.042035 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.049580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7871 %
Double Excitation Contribution : 8.2129 %
||T1||/||T2|| : 3.3430
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 | | 0.913048 |
| 3 1 | 1 5 | 61 | | 0.196565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074547 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.082831 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.132116 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.103949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9529 %
Double Excitation Contribution : 5.0471 %
||T1||/||T2|| : 4.3374
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 | | 0.957705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.090820 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.051484 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.111322 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.062863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044932
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164553183 5.8900488308
2 0.4202624448 11.4359228554
3 0.5516592306 15.0114112781
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.951131693833631
@@ 3 2 -112.747324567310272
@@ 3 3 -112.615927781496367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1696 %
Double Excitation Contribution (+/-): 0.2332 % / 0.5971 %
||T1||/||T2|| : 10.9283
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 | | 0.959950 |
| 3 1 | 2 5 | 62 | | -0.239177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027992 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021097 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.021056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8424 %
Double Excitation Contribution (+/-): 0.6161 % / 1.5415 %
||T1||/||T2|| : 6.7342
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 | | 0.952887 |
| 3 1 | 2 4 | 47 | | -0.232269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.044713 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042837 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031407 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.042313 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.030801 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.039668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4858 %
Double Excitation Contribution (+/-): 0.4383 % / 1.0759 %
||T1||/||T2|| : 8.0649
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 | | 0.969119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.044426 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | (-) 13503 | -0.025366 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.049719 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.026795 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.038138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024610
*******************************************************************************
--------------------------
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 0.3258678376 8.8673149319
2 0.3376498705 9.1879203542
3 0.6892328725 18.7549805042
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.841719174496589
@@ 4 2 -112.829937141657950
@@ 4 3 -112.478354139625651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4326 %
Double Excitation Contribution : 4.5674 %
||T1||/||T2|| : 4.5710
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 | | 0.671169 |
| 3 2 | 1 1 | 31 | | -0.671159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.069583 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.069585 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.069584 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.069583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6287 %
Double Excitation Contribution : 5.3713 %
||T1||/||T2|| : 4.1973
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 | | 0.669606 |
| 3 2 | 1 1 | 31 | | 0.669615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.074449 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.074448 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.080855 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.080856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194555
Printed all double excitations greater than 0.046352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0879 %
Double Excitation Contribution : 6.9121 %
||T1||/||T2|| : 3.6698
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 | | 0.663529 |
| 3 2 | 2 1 | 32 | | 0.663594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.095377 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.095386 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.091390 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.091382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.192964
Printed all double excitations greater than 0.052582
*******************************************************************************
--------------------------
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 0.2994468663 8.1483637290
2 0.3244050552 8.8275105960
3 0.6873257819 18.7030859284
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.868140145854554
@@ 4 2 -112.843181956969190
@@ 4 3 -112.480261230254087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7718 %
Double Excitation Contribution (+/-): 0.2548 % / 0.9734 %
||T1||/||T2|| : 8.9676
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 | | 0.680140 |
| 3 2 | 1 1 | 31 | | 0.680145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029092 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029089 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.032309 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.032312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4812 %
Double Excitation Contribution (+/-): 0.2874 % / 1.2314 %
||T1||/||T2|| : 8.0525
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 | | 0.681931 |
| 3 2 | 1 1 | 31 | | -0.681918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.032033 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032029 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038530 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.038535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8641 %
Double Excitation Contribution (+/-): 0.5341 % / 1.6018 %
||T1||/||T2|| : 6.7690
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 | | 0.679890 |
| 3 2 | 2 1 | 32 | | 0.679920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.031746 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.046350 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.046352 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.044274 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.031744 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.044272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029229
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 : -113.1675870121428602
Iter. 1: Coupled cluster CCSD energy : -113.1395212036606210
Iter. 2: Coupled cluster CCSD energy : -113.1504959053337984
Iter. 3: Coupled cluster CCSD energy : -113.1537960896869777
Iter. 4: Coupled cluster CCSD energy : -113.1539705900443238
Iter. 5: Coupled cluster CCSD energy : -113.1539954779994588
Iter. 6: Coupled cluster CCSD energy : -113.1539490379547743
Iter. 7: Coupled cluster CCSD energy : -113.1539335090218543
Iter. 8: Coupled cluster CCSD energy : -113.1539309089525602
Iter. 9: Coupled cluster CCSD energy : -113.1539295642908911
Iter. 10: Coupled cluster CCSD energy : -113.1539296627839377
Iter. 11: Coupled cluster CCSD energy : -113.1539294362600572
Iter. 12: Coupled cluster CCSD energy : -113.1539294253565942
Iter. 13: Coupled cluster CCSD energy : -113.1539294222356915
CCSD energy converged to within 0.10D-07 is -113.153929422236
Final 2-norm of the CC vector function: 1.60024230D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1675870121
Total CCSD energy: -113.1539294222
+--------------------------------------------+
! 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 0.3157467046 8.5919048924
2 0.4604634557 12.5298480065
3 0.5364186652 14.5966943964
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.838182717618778
@@ 1 2 -112.693465966579751
@@ 1 3 -112.617510757027901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8263 %
Double Excitation Contribution : 6.1737 %
||T1||/||T2|| : 3.8984
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 | | -0.665305 |
| 3 3 | 1 1 | 151 | | 0.665305 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.100328 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054946 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.100328 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.193728
Printed all double excitations greater than 0.049694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9624 %
Double Excitation Contribution : 7.0376 %
||T1||/||T2|| : 3.6345
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 | | 0.402896 |
| 2 2 | 1 1 | 136 | | 0.584389 |
| 3 3 | 1 1 | 151 | | 0.584389 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.088831 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.094939 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.088831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.192834
Printed all double excitations greater than 0.053057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2509 %
Double Excitation Contribution : 6.7491 %
||T1||/||T2|| : 3.7171
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 | | 0.824155 |
| 1 1 | 2 5 | 110 | | 0.266194 |
| 2 2 | 1 1 | 136 | | -0.276235 |
| 3 3 | 1 1 | 151 | | -0.276235 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.057999 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.054785 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.052954 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.057999 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.054785 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.052954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193133
Printed all double excitations greater than 0.051958
--------------------------
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 0.2516541640 6.8478581438
2 0.2836687127 7.7190183296
3 0.4848002785 13.1920866421
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.902275258267835
@@ 1 2 -112.870260709537348
@@ 1 3 -112.669129143783508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8756 %
Double Excitation Contribution (+/-): 0.5180 % / 0.6064 %
||T1||/||T2|| : 9.3774
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 | | 0.676184 |
| 3 3 | 1 1 | 151 | | 0.676184 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.049848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6161 %
Double Excitation Contribution (+/-): 0.1819 % / 1.2020 %
||T1||/||T2|| : 8.4415
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 | | 0.678863 |
| 3 3 | 1 1 | 151 | | -0.678863 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.067681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2504 %
Double Excitation Contribution (+/-): 0.2992 % / 1.4503 %
||T1||/||T2|| : 7.4938
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 | | 0.963616 |
| 1 1 | 4 5 | 112 | | 0.200536 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.031552 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.033460 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.029636 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.031552 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.033460 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.029636 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.027796 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.027796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026454
*******************************************************************************
--------------------------
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 0.2893254245 7.8729452874
2 0.4806600617 13.0794256131
3 0.5652069323 15.3800629928
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.864603997751018
@@ 2 2 -112.673269360541383
@@ 2 3 -112.588722489942413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6726 %
Double Excitation Contribution : 5.3274 %
||T1||/||T2|| : 4.2155
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 | | 0.934892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098109 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065833 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.047662 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.056279 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.052591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2635 %
Double Excitation Contribution : 16.7365 %
||T1||/||T2|| : 2.2305
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 | | 0.874840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.137882 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.272460 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.140550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.182498
Printed all double excitations greater than 0.081821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8282 %
Double Excitation Contribution : 6.1718 %
||T1||/||T2|| : 3.8991
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 | | 0.954687 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.122511 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.070261 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.075105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049686
*******************************************************************************
--------------------------
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 0.2124967175 5.7823298220
2 0.4204310397 11.4405105561
3 0.5435830194 14.7916463919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.941432704782343
@@ 2 2 -112.733498382497785
@@ 2 3 -112.610346402798953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9492 %
Double Excitation Contribution (+/-): 0.1828 % / 0.8680 %
||T1||/||T2|| : 9.7037
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 | | 0.956783 |
| 2 1 | 2 5 | 62 | | -0.246110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029573 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026556 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.027251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6433 %
Double Excitation Contribution (+/-): 0.3686 % / 1.9881 %
||T1||/||T2|| : 6.4368
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 | | 0.949481 |
| 2 1 | 2 4 | 47 | | -0.231100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042197 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.032907 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.064903 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2732 %
Double Excitation Contribution (+/-): 0.2841 % / 1.4426 %
||T1||/||T2|| : 7.5440
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 | | 0.969919 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.030853 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056471 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.029470 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.038923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
*******************************************************************************
--------------------------
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 0.2893254245 7.8729452874
2 0.4806600617 13.0794256131
3 0.5652069323 15.3800629928
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.864603997751033
@@ 3 2 -112.673269360541397
@@ 3 3 -112.588722489942413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6726 %
Double Excitation Contribution : 5.3274 %
||T1||/||T2|| : 4.2155
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 | | 0.934892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065833 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098109 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.052591 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.056279 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.047662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2635 %
Double Excitation Contribution : 16.7365 %
||T1||/||T2|| : 2.2305
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 | | 0.874840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.272460 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.137882 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.140550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.182498
Printed all double excitations greater than 0.081821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8282 %
Double Excitation Contribution : 6.1718 %
||T1||/||T2|| : 3.8991
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 | | 0.954687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.075105 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.122511 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.070261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049686
*******************************************************************************
--------------------------
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 0.2124967175 5.7823298220
2 0.4204310397 11.4405105561
3 0.5435830194 14.7916463919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.941432704782343
@@ 3 2 -112.733498382497800
@@ 3 3 -112.610346402798953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9492 %
Double Excitation Contribution (+/-): 0.1828 % / 0.8680 %
||T1||/||T2|| : 9.7037
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 | | 0.956783 |
| 3 1 | 2 5 | 62 | | -0.246110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029573 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.026556 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.027251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6433 %
Double Excitation Contribution (+/-): 0.3686 % / 1.9881 %
||T1||/||T2|| : 6.4368
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 | | 0.949481 |
| 3 1 | 2 4 | 47 | | -0.231100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.032907 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042197 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.064903 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2732 %
Double Excitation Contribution (+/-): 0.2841 % / 1.4426 %
||T1||/||T2|| : 7.5440
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 | | 0.969919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.030853 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.038923 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056471 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.029470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
*******************************************************************************
--------------------------
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 0.3106776943 8.4539701038
2 0.3157458983 8.5918829512
3 0.6776679162 18.4402820354
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.843251727980928
@@ 4 2 -112.838183523942462
@@ 4 3 -112.476261506001350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1064 %
Double Excitation Contribution : 5.8936 %
||T1||/||T2|| : 3.9959
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 | | 0.665522 |
| 3 2 | 1 1 | 31 | | -0.665513 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.082923 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082924 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.082924 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.082923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6268 %
Double Excitation Contribution : 8.3732 %
||T1||/||T2|| : 3.3080
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 | | 0.657465 |
| 3 2 | 1 1 | 31 | | 0.657465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.071627 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.093683 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.093683 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.104620 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.191444
Printed all double excitations greater than 0.057873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3249 %
Double Excitation Contribution : 95.6751 %
||T1||/||T2|| : 0.2126
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 | | 0.056257 |
| 2 3 | 2 1 | 47 | | 0.054135 |
| 3 2 | 1 1 | 31 | | 0.056239 |
| 3 2 | 2 1 | 32 | | 0.054057 |
| 4 1 | 1 5 | 25 | | 0.168819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874624 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.214548 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.214543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.041593
Printed all double excitations greater than 0.195627
*******************************************************************************
--------------------------
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 0.2836698534 7.7190493688
2 0.3040402338 8.2733556174
3 0.6378682546 17.3572781515
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.870259568865961
@@ 4 2 -112.849889188429813
@@ 4 3 -112.516061167627967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6161 %
Double Excitation Contribution (+/-): 0.1819 % / 1.2020 %
||T1||/||T2|| : 8.4416
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 | | 0.678861 |
| 3 2 | 1 1 | 31 | | 0.678861 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029417 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029417 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038263 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9276 %
Double Excitation Contribution (+/-): 0.1950 % / 1.8773 %
||T1||/||T2|| : 6.8741
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 | | 0.679010 |
| 3 2 | 1 1 | 31 | | -0.679010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.037081 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.034467 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034467 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049268 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.049268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5781 %
Double Excitation Contribution (+/-): 6.9519 % / 91.4700 %
||T1||/||T2|| : 0.1266
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 | | 0.085953 |
| 3 2 | 1 1 | 31 | | -0.085953 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.233214 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.841564 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.222323 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.222323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.025124
Printed all double excitations greater than 0.198416
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 : -113.1539294222356915
Iter. 1: Coupled cluster CC3 energy : -113.1784507736612966
Iter. 2: Coupled cluster CC3 energy : -113.1761995308534239
Iter. 3: Coupled cluster CC3 energy : -113.1769855318728872
Iter. 4: Coupled cluster CC3 energy : -113.1772977384695054
Iter. 5: Coupled cluster CC3 energy : -113.1772816162990267
Iter. 6: Coupled cluster CC3 energy : -113.1772915353334668
Iter. 7: Coupled cluster CC3 energy : -113.1772942374624762
Iter. 8: Coupled cluster CC3 energy : -113.1772940334853104
Iter. 9: Coupled cluster CC3 energy : -113.1772940237119940
CC3 energy converged to within 0.10D-07 is -113.177294023712
Final 2-norm of the CC vector function: 1.99923597D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1539294222
Total CC3 energy: -113.1772940237
+--------------------------------------------+
! 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= 0.536419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3165461472 8.6136588308
2 0.4537244788 12.3464711180
3 0.5247111126 14.2781156849
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.860747876544139
@@ 1 2 -112.723569544913616
@@ 1 3 -112.652582911086810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0958 %
Double Excitation Contribution : 7.9042 %
||T1||/||T2|| : 3.4134
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 | | -0.659547 |
| 3 3 | 1 1 | 151 | | 0.659547 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.118174 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.067069 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118174 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.067069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4281 %
Double Excitation Contribution : 10.5719 %
||T1||/||T2|| : 2.9085
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 | | 0.435838 |
| 2 2 | 1 1 | 136 | | 0.558404 |
| 3 3 | 1 1 | 151 | | 0.558404 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113609 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.129942 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113609 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.073045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.189133
Printed all double excitations greater than 0.065029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7172 %
Double Excitation Contribution : 9.2828 %
||T1||/||T2|| : 3.1261
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 | | 0.816549 |
| 1 1 | 2 5 | 110 | | 0.281908 |
| 2 2 | 1 1 | 136 | | -0.260365 |
| 3 3 | 1 1 | 151 | | -0.260365 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067432 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066337 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063155 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067432 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066337 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063155 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.064258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060935
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= 0.524711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316582 8.614641
2 0.453720 12.346360
3 0.524773 14.279801
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.652520977077714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1074 %
Double Excitation Contribution : 7.8926 %
||T1||/||T2|| : 3.4162
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 | | -0.659589 |
| 3 3 | 1 1 | 151 | | 0.659589 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.118047 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.066985 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118047 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.066985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191945
Printed all double excitations greater than 0.056188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4579 %
Double Excitation Contribution : 10.5421 %
||T1||/||T2|| : 2.9130
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 | | 0.435149 |
| 2 2 | 1 1 | 136 | | 0.558787 |
| 3 3 | 1 1 | 151 | | 0.558787 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113423 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.129558 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113423 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.072998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.189164
Printed all double excitations greater than 0.064937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7367 %
Double Excitation Contribution : 9.2633 %
||T1||/||T2|| : 3.1297
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 | | 0.816868 |
| 1 1 | 2 5 | 110 | | 0.281839 |
| 2 2 | 1 1 | 136 | | -0.260116 |
| 3 3 | 1 1 | 151 | | -0.260116 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067378 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066302 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063123 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067378 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066302 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063123 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.063956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060871
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= 0.453720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316805 8.620702
2 0.453722 12.346404
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.723572009526123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1815 %
Double Excitation Contribution : 7.8185 %
||T1||/||T2|| : 3.4337
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 | | -0.659856 |
| 3 3 | 1 1 | 151 | | 0.659856 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.117209 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.066482 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.117209 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.066482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6383 %
Double Excitation Contribution : 10.3617 %
||T1||/||T2|| : 2.9413
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 | | 0.431159 |
| 2 2 | 1 1 | 136 | | 0.561082 |
| 3 3 | 1 1 | 151 | | 0.561082 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.112329 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.127454 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.112329 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.072565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.189355
Printed all double excitations greater than 0.064379
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317207 8.631651
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317207 8.631638
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.860087160505188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3075 %
Double Excitation Contribution : 7.6925 %
||T1||/||T2|| : 3.4641
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 | | -0.660308 |
| 3 3 | 1 1 | 151 | | 0.660308 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.115789 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.065616 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.115789 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.065616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.192154
Printed all double excitations greater than 0.055471
--------------------------
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= 0.484800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2579275753 7.0185663504
2 0.2879079167 7.8343729376
3 0.4735360281 12.8855707977
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.919366448392267
@@ 1 2 -112.889386107040167
@@ 1 3 -112.703757995619554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.7830 % / 0.7021 %
||T1||/||T2|| : 8.1448
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 | | 0.675557 |
| 3 3 | 1 1 | 151 | | 0.675557 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.065616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.2068 % / 1.6569 %
||T1||/||T2|| : 7.2564
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 | | 0.677664 |
| 3 3 | 1 1 | 151 | | -0.677664 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.085951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7298 %
Double Excitation Contribution (+/-): 0.3648 % / 1.9054 %
||T1||/||T2|| : 6.5612
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 | | 0.962143 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.036252 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039382 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.034972 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.036252 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039382 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.034972 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.035550 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.035550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030134
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= 0.473536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257924 7.018472
2 0.287919 7.834670
3 0.473617 12.887787
Converged root to diff. -0.000081 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.703676560433735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5172 %
Double Excitation Contribution (+/-): 0.7811 % / 0.7016 %
||T1||/||T2|| : 8.1512
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 | | 0.675562 |
| 3 3 | 1 1 | 151 | | 0.675562 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.065516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1391 %
Double Excitation Contribution (+/-): 0.2067 % / 1.6543 %
||T1||/||T2|| : 7.2620
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 | | 0.677672 |
| 3 3 | 1 1 | 151 | | -0.677672 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.085848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7315 %
Double Excitation Contribution (+/-): 0.3644 % / 1.9041 %
||T1||/||T2|| : 6.5637
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 | | 0.962154 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.036225 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039375 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.034956 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.036225 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039375 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.034956 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.035538 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.035538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030123
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= 0.287919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257836 7.016084
2 0.288070 7.838774
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= 0.288070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257837 7.016094
2 0.288070 7.838781
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.889224109713169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5579 %
Double Excitation Contribution (+/-): 0.7451 % / 0.6970 %
||T1||/||T2|| : 8.2670
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 | | 0.675686 |
| 3 3 | 1 1 | 151 | | 0.675686 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.063365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1919 %
Double Excitation Contribution (+/-): 0.2053 % / 1.6028 %
||T1||/||T2|| : 7.3694
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 | | 0.677851 |
| 3 3 | 1 1 | 151 | | -0.677851 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.083653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026893
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257827 7.015834
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.919466843607353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5635 %
Double Excitation Contribution (+/-): 0.7403 % / 0.6962 %
||T1||/||T2|| : 8.2833
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 | | 0.675702 |
| 3 3 | 1 1 | 151 | | 0.675702 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.063084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023971
*******************************************************************************
--------------------------
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= 0.565207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2849249012 7.7532009569
2 0.4607352405 12.5372436485
3 0.5648333308 15.3698967799
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.892369122536181
@@ 2 2 -112.716558783205585
@@ 2 3 -112.612460692880177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9402 %
Double Excitation Contribution : 7.0598 %
||T1||/||T2|| : 3.6283
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 | | 0.930855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.120384 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084607 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061575 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.066692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192811
Printed all double excitations greater than 0.053141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2190 %
Double Excitation Contribution : 31.7810 %
||T1||/||T2|| : 1.4651
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 | | 0.793514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199724 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.385732 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.217065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.165190
Printed all double excitations greater than 0.112749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0670 %
Double Excitation Contribution : 9.9330 %
||T1||/||T2|| : 3.0112
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 | | 0.937511 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.146626 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.074821 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.091450 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.089049 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.091584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189807
Printed all double excitations greater than 0.063033
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= 0.564833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284927 7.753251
2 0.460740 12.537364
3 0.564834 15.369902
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.612460493734616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9402 %
Double Excitation Contribution : 7.0598 %
||T1||/||T2|| : 3.6283
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 | | 0.930855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.120384 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084607 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061574 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.066690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192811
Printed all double excitations greater than 0.053141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2190 %
Double Excitation Contribution : 31.7810 %
||T1||/||T2|| : 1.4651
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 | | 0.793513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199724 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.385733 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.217065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.165190
Printed all double excitations greater than 0.112749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0669 %
Double Excitation Contribution : 9.9331 %
||T1||/||T2|| : 3.0112
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 | | 0.937511 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.146626 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.074821 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.091450 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.089049 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.091586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189807
Printed all double excitations greater than 0.063034
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= 0.460740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285467 7.767954
2 0.461921 12.569500
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= 0.461921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285462 7.767811
2 0.461908 12.569165
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.715385698051492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0222 %
Double Excitation Contribution : 6.9778 %
||T1||/||T2|| : 3.6512
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 | | 0.930986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.119214 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.083464 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061399 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.066422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192896
Printed all double excitations greater than 0.052831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9601 %
Double Excitation Contribution : 31.0399 %
||T1||/||T2|| : 1.4905
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 | | 0.797706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.196447 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.381407 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.214825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.166084
Printed all double excitations greater than 0.111427
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286284 7.790180
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286281 7.790094
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.891013327420268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1432 %
Double Excitation Contribution : 6.8568 %
||T1||/||T2|| : 3.6857
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 | | 0.931192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117507 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081844 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061118 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.065969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.193021
Printed all double excitations greater than 0.052371
*******************************************************************************
--------------------------
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= 0.543583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2088305182 5.6825674657
2 0.4150132487 11.2930849634
3 0.5044969035 13.7280590729
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.968463505504687
@@ 2 2 -112.762280774981946
@@ 2 3 -112.672797120247296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5734 %
Double Excitation Contribution (+/-): 0.2471 % / 1.1795 %
||T1||/||T2|| : 8.3124
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 | | 0.957248 |
| 2 1 | 2 5 | 62 | | -0.235529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036862 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036466 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.037833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0422 %
Double Excitation Contribution (+/-): 0.7964 % / 4.1615 %
||T1||/||T2|| : 4.3784
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 | | 0.934636 |
| 2 1 | 2 4 | 47 | | -0.227887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.063507 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.051798 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.055675 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.107113 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.087010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0879 %
Double Excitation Contribution (+/-): 13.6002 % / 71.3119 %
||T1||/||T2|| : 0.4215
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 | | -0.098195 |
| 1 2 | 2 1 | 77 | | -0.084905 |
| 1 2 | 5 1 | 80 | | -0.088272 |
| 2 1 | 1 4 | 46 | | -0.269891 |
| 2 1 | 1 5 | 61 | | -0.149105 |
| 2 1 | 2 5 | 62 | | -0.092432 |
| 4 3 | 1 1 | 103 | | -0.088272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.334171 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.460877 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.610996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.077686
Printed all double excitations greater than 0.184296
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= 0.504497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209056 5.688697
2 0.415184 11.297734
3 0.505507 13.755544
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= 0.505507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209051 5.688579
2 0.415190 11.297897
3 0.505483 13.754891
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.671811062296413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5791 %
Double Excitation Contribution (+/-): 0.2461 % / 1.1749 %
||T1||/||T2|| : 8.3292
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 | | 0.957254 |
| 2 1 | 2 5 | 62 | | -0.235692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036739 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036373 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.037683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1192 %
Double Excitation Contribution (+/-): 0.7802 % / 4.1006 %
||T1||/||T2|| : 4.4146
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 | | 0.935137 |
| 2 1 | 2 4 | 47 | | -0.227917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.062860 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.051151 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.054902 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.106164 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.086223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0281 %
Double Excitation Contribution (+/-): 13.6049 % / 71.3670 %
||T1||/||T2|| : 0.4205
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 | | -0.101159 |
| 1 2 | 2 1 | 77 | | -0.085764 |
| 1 2 | 5 1 | 80 | | -0.088499 |
| 2 1 | 1 4 | 46 | | -0.267035 |
| 2 1 | 1 5 | 61 | | -0.148862 |
| 2 1 | 2 5 | 62 | | -0.093463 |
| 4 3 | 1 1 | 103 | | -0.088499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.334191 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.460741 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.611231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.077532
Printed all double excitations greater than 0.184360
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= 0.415190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209541 5.701913
2 0.415557 11.307886
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= 0.415557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209540 5.701875
2 0.415559 11.307945
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.761734673087929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.2441 % / 1.1643 %
||T1||/||T2|| : 8.3668
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 | | 0.957265 |
| 2 1 | 2 5 | 62 | | -0.236071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036462 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036128 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.037339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2818 %
Double Excitation Contribution (+/-): 0.7478 % / 3.9705 %
||T1||/||T2|| : 4.4938
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 | | 0.936204 |
| 2 1 | 2 4 | 47 | | -0.227956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.061526 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.049832 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.053325 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.104068 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.084449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043443
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210526 5.728715
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210523 5.728632
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.966770668132227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6173 %
Double Excitation Contribution (+/-): 0.2399 % / 1.1427 %
||T1||/||T2|| : 8.4453
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 | | 0.957283 |
| 2 1 | 2 5 | 62 | | -0.236817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035912 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.035637 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.036625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023518
*******************************************************************************
--------------------------
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= 0.565207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2849249012 7.7532009569
2 0.4607352405 12.5372436485
3 0.5648333308 15.3698967799
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.892369122536181
@@ 3 2 -112.716558783205599
@@ 3 3 -112.612460692880177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9402 %
Double Excitation Contribution : 7.0598 %
||T1||/||T2|| : 3.6283
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 | | 0.930855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084607 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.120384 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.066692 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192811
Printed all double excitations greater than 0.053141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2190 %
Double Excitation Contribution : 31.7810 %
||T1||/||T2|| : 1.4651
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 | | 0.793514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.385732 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.199724 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.217065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.165190
Printed all double excitations greater than 0.112749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0670 %
Double Excitation Contribution : 9.9330 %
||T1||/||T2|| : 3.0112
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 | | 0.937511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.091450 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.146626 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.074821 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.091584 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.089049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189807
Printed all double excitations greater than 0.063033
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= 0.564833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284927 7.753251
2 0.460740 12.537364
3 0.564834 15.369902
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.612460493734616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9402 %
Double Excitation Contribution : 7.0598 %
||T1||/||T2|| : 3.6283
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 | | 0.930855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084607 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.120384 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.066690 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192811
Printed all double excitations greater than 0.053141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2190 %
Double Excitation Contribution : 31.7810 %
||T1||/||T2|| : 1.4651
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 | | 0.793513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.385733 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.199724 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.217065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.165190
Printed all double excitations greater than 0.112749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0669 %
Double Excitation Contribution : 9.9331 %
||T1||/||T2|| : 3.0112
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 | | 0.937511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.091450 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.146626 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.074821 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.091586 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.089049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189807
Printed all double excitations greater than 0.063034
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= 0.460740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285467 7.767954
2 0.461921 12.569500
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= 0.461921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285462 7.767811
2 0.461908 12.569165
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.715385698051492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0222 %
Double Excitation Contribution : 6.9778 %
||T1||/||T2|| : 3.6512
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 | | 0.930986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.083464 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.119214 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.066422 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192896
Printed all double excitations greater than 0.052831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9601 %
Double Excitation Contribution : 31.0399 %
||T1||/||T2|| : 1.4905
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 | | 0.797706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.381407 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.196447 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.214825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.166084
Printed all double excitations greater than 0.111427
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286284 7.790180
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286281 7.790094
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.891013327420268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1432 %
Double Excitation Contribution : 6.8568 %
||T1||/||T2|| : 3.6857
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 | | 0.931192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081844 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117507 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.065969 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.193021
Printed all double excitations greater than 0.052371
*******************************************************************************
--------------------------
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= 0.543583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2088305182 5.6825674657
2 0.4150132487 11.2930849634
3 0.5044969035 13.7280590729
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.968463505504687
@@ 3 2 -112.762280774981946
@@ 3 3 -112.672797120247296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5734 %
Double Excitation Contribution (+/-): 0.2471 % / 1.1795 %
||T1||/||T2|| : 8.3124
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 | | 0.957248 |
| 3 1 | 2 5 | 62 | | -0.235529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036862 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036466 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.037833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0422 %
Double Excitation Contribution (+/-): 0.7964 % / 4.1615 %
||T1||/||T2|| : 4.3784
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 | | 0.934636 |
| 3 1 | 2 4 | 47 | | -0.227887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.051798 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.063507 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.107113 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.055675 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.087010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0879 %
Double Excitation Contribution (+/-): 13.6002 % / 71.3119 %
||T1||/||T2|| : 0.4215
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 | | -0.098195 |
| 1 3 | 2 1 | 83 | | -0.084905 |
| 1 3 | 5 1 | 86 | | 0.088272 |
| 3 1 | 1 4 | 46 | | -0.269891 |
| 3 1 | 1 5 | 61 | | -0.149105 |
| 3 1 | 2 5 | 62 | | -0.092432 |
| 4 2 | 1 1 | 76 | | -0.088272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.460877 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.334171 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.610996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.077686
Printed all double excitations greater than 0.184296
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= 0.504497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209056 5.688697
2 0.415184 11.297734
3 0.505507 13.755544
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= 0.505507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209051 5.688579
2 0.415190 11.297897
3 0.505483 13.754891
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.671811062296413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5791 %
Double Excitation Contribution (+/-): 0.2461 % / 1.1749 %
||T1||/||T2|| : 8.3292
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 | | 0.957254 |
| 3 1 | 2 5 | 62 | | -0.235692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036739 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036373 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.037683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1192 %
Double Excitation Contribution (+/-): 0.7802 % / 4.1006 %
||T1||/||T2|| : 4.4146
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 | | 0.935137 |
| 3 1 | 2 4 | 47 | | -0.227917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.051151 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.062860 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.106164 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.054902 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.086223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0281 %
Double Excitation Contribution (+/-): 13.6049 % / 71.3670 %
||T1||/||T2|| : 0.4205
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 | | -0.101159 |
| 1 3 | 2 1 | 83 | | -0.085764 |
| 1 3 | 5 1 | 86 | | 0.088499 |
| 3 1 | 1 4 | 46 | | -0.267035 |
| 3 1 | 1 5 | 61 | | -0.148862 |
| 3 1 | 2 5 | 62 | | -0.093463 |
| 4 2 | 1 1 | 76 | | -0.088499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.460741 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.334191 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.611231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.077532
Printed all double excitations greater than 0.184360
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= 0.415190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209541 5.701913
2 0.415557 11.307886
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= 0.415557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209540 5.701875
2 0.415559 11.307945
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.761734673087929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.2441 % / 1.1643 %
||T1||/||T2|| : 8.3668
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 | | 0.957265 |
| 3 1 | 2 5 | 62 | | -0.236071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036462 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036128 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.037339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2818 %
Double Excitation Contribution (+/-): 0.7478 % / 3.9705 %
||T1||/||T2|| : 4.4938
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 | | 0.936204 |
| 3 1 | 2 4 | 47 | | -0.227956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.049832 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.061526 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.104068 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.053325 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.084449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043443
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210526 5.728715
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210523 5.728632
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.966770668132227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6173 %
Double Excitation Contribution (+/-): 0.2399 % / 1.1427 %
||T1||/||T2|| : 8.4453
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 | | 0.957283 |
| 3 1 | 2 5 | 62 | | -0.236817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035912 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.035637 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.036625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023518
*******************************************************************************
--------------------------
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= 0.677668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3116131697 8.4794256866
2 0.3160703003 8.6007103789
3 0.5792136005 15.7612038239
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.865680853975505
@@ 4 2 -112.861223723407704
@@ 4 3 -112.598080423172988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7128 %
Double Excitation Contribution : 8.2872 %
||T1||/||T2|| : 3.3267
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 | | 0.657268 |
| 3 2 | 1 1 | 31 | | -0.657268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.105277 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.105277 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.105277 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.105277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191534
Printed all double excitations greater than 0.057575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8493 %
Double Excitation Contribution : 11.1507 %
||T1||/||T2|| : 2.8228
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 | | 0.647819 |
| 3 2 | 1 1 | 31 | | 0.647819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.090728 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.111611 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.111611 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.124450 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.124450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.188520
Printed all double excitations greater than 0.066785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1017 %
Double Excitation Contribution : 97.8983 %
||T1||/||T2|| : 0.1465
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 | | 0.055073 |
| 3 2 | 1 1 | 31 | | 0.055073 |
| 4 1 | 1 4 | 19 | | -0.033824 |
| 4 1 | 1 5 | 25 | | 0.112739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.872900 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.201268 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.201268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.028994
Printed all double excitations greater than 0.197887
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= 0.579214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311844 8.485719
2 0.316407 8.609883
3 0.582703 15.856156
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= 0.582703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311835 8.485461
2 0.316395 8.609547
3 0.582584 15.852913
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= 0.582584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311835 8.485470
2 0.316395 8.609559
3 0.582588 15.853023
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.594706120502650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8702 %
Double Excitation Contribution : 8.1298 %
||T1||/||T2|| : 3.3616
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 | | 0.657833 |
| 3 2 | 1 1 | 31 | | -0.657833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.103813 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.103813 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.103813 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.103813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0304 %
Double Excitation Contribution : 10.9696 %
||T1||/||T2|| : 2.8489
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 | | 0.648479 |
| 3 2 | 1 1 | 31 | | 0.648479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.089647 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110403 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.110403 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123107 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.123107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1186 %
Double Excitation Contribution : 97.8814 %
||T1||/||T2|| : 0.1471
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 | | 0.054298 |
| 3 2 | 1 1 | 31 | | 0.054298 |
| 4 1 | 1 4 | 19 | | -0.034014 |
| 4 1 | 1 5 | 25 | | 0.114236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.873035 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.202062 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.202062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.029111
Printed all double excitations greater than 0.197870
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= 0.316395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312430 8.501652
2 0.317207 8.631643
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= 0.317207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312428 8.501602
2 0.317205 8.631580
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.860089295994044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2061 %
Double Excitation Contribution : 7.7939 %
||T1||/||T2|| : 3.4396
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 | | 0.659047 |
| 3 2 | 1 1 | 31 | | -0.659047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.100663 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100663 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100663 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.100663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192048
Printed all double excitations greater than 0.055835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4234 %
Double Excitation Contribution : 10.5766 %
||T1||/||T2|| : 2.9077
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 | | 0.649912 |
| 3 2 | 1 1 | 31 | | 0.649912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.087203 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.107785 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.107785 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.120164 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189128
Printed all double excitations greater than 0.065043
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312439 8.501890
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.864855291711976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2095 %
Double Excitation Contribution : 7.7905 %
||T1||/||T2|| : 3.4404
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 | | 0.659059 |
| 3 2 | 1 1 | 31 | | -0.659059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.100634 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100634 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100634 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.100634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192052
Printed all double excitations greater than 0.055823
*******************************************************************************
--------------------------
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= 0.637868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878073551 7.8316365177
2 0.3050579283 8.3010484927
3 0.5354077188 14.5691851451
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.889486668626958
@@ 4 2 -112.872236095433706
@@ 4 3 -112.641886304915815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0822 %
Double Excitation Contribution (+/-): 0.2081 % / 1.7097 %
||T1||/||T2|| : 7.1515
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 | | 0.677478 |
| 3 2 | 1 1 | 31 | | 0.677478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.038345 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.038345 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049822 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1653 %
Double Excitation Contribution (+/-): 0.2335 % / 2.6013 %
||T1||/||T2|| : 5.8546
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 | | 0.676782 |
| 3 2 | 1 1 | 31 | | -0.676782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.048647 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.042159 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042159 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.060559 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.060559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6180 %
Double Excitation Contribution (+/-): 8.0100 % / 89.3720 %
||T1||/||T2|| : 0.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.109757 |
| 3 2 | 1 1 | 31 | | -0.109757 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.252602 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.815601 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.209450 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.209450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9170
Printed all single excitations greater than 0.032360
Printed all double excitations greater than 0.197365
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= 0.535408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287868 7.833299
2 0.305331 8.308488
3 0.539183 14.671907
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= 0.539183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287878 7.833553
2 0.305325 8.308303
3 0.539049 14.668275
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= 0.539049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287877 7.833544
2 0.305324 8.308297
3 0.539054 14.668404
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.638240090517570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1195 %
Double Excitation Contribution (+/-): 0.2072 % / 1.6733 %
||T1||/||T2|| : 7.2233
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 | | 0.677599 |
| 3 2 | 1 1 | 31 | | 0.677599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037619 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.037619 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049023 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2167 %
Double Excitation Contribution (+/-): 0.2320 % / 2.5513 %
||T1||/||T2|| : 5.9101
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 | | 0.676959 |
| 3 2 | 1 1 | 31 | | -0.676959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.047956 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.041502 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041502 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059775 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5398 %
Double Excitation Contribution (+/-): 7.9777 % / 89.4825 %
||T1||/||T2|| : 0.1614
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 | | 0.108174 |
| 3 2 | 1 1 | 31 | | -0.108174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.252042 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.816582 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.210241 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.210241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.031874
Printed all double excitations greater than 0.197444
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= 0.305324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288055 7.838371
2 0.305909 8.324208
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= 0.305909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288056 7.838400
2 0.305910 8.324230
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.871384203238549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1875 %
Double Excitation Contribution (+/-): 0.2054 % / 1.6070 %
||T1||/||T2|| : 7.3602
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 | | 0.677835 |
| 3 2 | 1 1 | 31 | | 0.677835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036293 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036293 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047542 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3152 %
Double Excitation Contribution (+/-): 0.2290 % / 2.4557 %
||T1||/||T2|| : 6.0206
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 | | 0.677301 |
| 3 2 | 1 1 | 31 | | -0.677301 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.046653 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.040272 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.040272 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058239 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.058239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032771
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288071 7.838811
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.889223015098764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1910 %
Double Excitation Contribution (+/-): 0.2052 % / 1.6038 %
||T1||/||T2|| : 7.3673
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 | | 0.677845 |
| 3 2 | 1 1 | 31 | | 0.677845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036234 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036234 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047478 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026900
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7551374225
Total MP2 energy: -113.1550018459
Total CC2 energy: -113.1675870121
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3376503 | 9.18793 | 74105.675 | 95.95 |
| ^1A1 | 2 | 0.4444542 | 12.09421 | 97546.411 | 93.38 |
| ^1A1 | 3 | 0.5299862 | 14.42166 | 116318.535 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2691408 | 7.32369 | 59069.587 | 98.93 |
| ^3A1 | 2 | 0.2994483 | 8.14840 | 65721.302 | 98.77 |
| ^3A1 | 3 | 0.4821247 | 13.11928 | 105814.141 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2915485 | 7.93344 | 63987.506 | 95.65 |
| ^1B1 | 2 | 0.4881735 | 13.28388 | 107141.697 | 91.79 |
| ^1B1 | 3 | 0.5712768 | 15.54523 | 125380.769 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2164553 | 5.89005 | 47506.451 | 99.17 |
| ^3B1 | 2 | 0.4202624 | 11.43592 | 92236.944 | 97.84 |
| ^3B1 | 3 | 0.5516592 | 15.01141 | 121075.205 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2915485 | 7.93344 | 63987.506 | 95.65 |
| ^1B2 | 2 | 0.4881735 | 13.28388 | 107141.697 | 91.79 |
| ^1B2 | 3 | 0.5712768 | 15.54523 | 125380.769 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2164553 | 5.89005 | 47506.451 | 99.17 |
| ^3B2 | 2 | 0.4202624 | 11.43592 | 92236.944 | 97.84 |
| ^3B2 | 3 | 0.5516592 | 15.01141 | 121075.205 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3258678 | 8.86731 | 71519.723 | 95.43 |
| ^1A2 | 2 | 0.3376499 | 9.18792 | 74105.580 | 94.63 |
| ^1A2 | 3 | 0.6892329 | 18.75498 | 151269.129 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2994469 | 8.14836 | 65720.990 | 98.77 |
| ^3A2 | 2 | 0.3244051 | 8.82751 | 71198.679 | 98.48 |
| ^3A2 | 3 | 0.6873258 | 18.70309 | 150850.571 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8299367106
2 ^1A1 -112.7231328580
3 ^1A1 -112.6376007644
1 ^3A1 -112.8984461661
2 ^3A1 -112.8681387237
3 ^3A1 -112.6854623056
1 ^1B1 -112.8760384782
2 ^1B1 -112.6794135179
3 ^1B1 -112.5963101876
1 ^3B1 -112.9511316938
2 ^3B1 -112.7473245673
3 ^3B1 -112.6159277815
1 ^1B2 -112.8760384782
2 ^1B2 -112.6794135179
3 ^1B2 -112.5963101876
1 ^3B2 -112.9511316938
2 ^3B2 -112.7473245673
3 ^3B2 -112.6159277815
1 ^1A2 -112.8417191745
2 ^1A2 -112.8299371417
3 ^1A2 -112.4783541396
1 ^3A2 -112.8681401459
2 ^3A2 -112.8431819570
3 ^3A2 -112.4802612303
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1675870121
Total CCSD energy: -113.1539294222
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3157467 | 8.59190 | 69298.391 | 93.83 |
| ^1A1 | 2 | 0.4604635 | 12.52985 | 101060.046 | 92.96 |
| ^1A1 | 3 | 0.5364187 | 14.59669 | 117730.288 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2516542 | 6.84786 | 55231.704 | 98.88 |
| ^3A1 | 2 | 0.2836687 | 7.71902 | 62258.086 | 98.62 |
| ^3A1 | 3 | 0.4848003 | 13.19209 | 106401.361 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2893254 | 7.87295 | 63499.590 | 94.67 |
| ^1B1 | 2 | 0.4806601 | 13.07943 | 105492.689 | 83.26 |
| ^1B1 | 3 | 0.5652069 | 15.38006 | 124048.582 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2124967 | 5.78233 | 46637.638 | 98.95 |
| ^3B1 | 2 | 0.4204310 | 11.44051 | 92273.947 | 97.64 |
| ^3B1 | 3 | 0.5435830 | 14.79165 | 119302.682 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2893254 | 7.87295 | 63499.590 | 94.67 |
| ^1B2 | 2 | 0.4806601 | 13.07943 | 105492.689 | 83.26 |
| ^1B2 | 3 | 0.5652069 | 15.38006 | 124048.582 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2124967 | 5.78233 | 46637.638 | 98.95 |
| ^3B2 | 2 | 0.4204310 | 11.44051 | 92273.947 | 97.64 |
| ^3B2 | 3 | 0.5435830 | 14.79165 | 119302.682 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3106777 | 8.45397 | 68185.872 | 94.11 |
| ^1A2 | 2 | 0.3157459 | 8.59188 | 69298.214 | 91.63 |
| ^1A2 | 3 | 0.6776679 | 18.44028 | 148730.915 | 4.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2836699 | 7.71905 | 62258.336 | 98.62 |
| ^3A2 | 2 | 0.3040402 | 8.27336 | 66729.118 | 97.93 |
| ^3A2 | 3 | 0.6378683 | 17.35728 | 139995.899 | 1.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8381827176
2 ^1A1 -112.6934659666
3 ^1A1 -112.6175107570
1 ^3A1 -112.9022752583
2 ^3A1 -112.8702607095
3 ^3A1 -112.6691291438
1 ^1B1 -112.8646039978
2 ^1B1 -112.6732693605
3 ^1B1 -112.5887224899
1 ^3B1 -112.9414327048
2 ^3B1 -112.7334983825
3 ^3B1 -112.6103464028
1 ^1B2 -112.8646039978
2 ^1B2 -112.6732693605
3 ^1B2 -112.5887224899
1 ^3B2 -112.9414327048
2 ^3B2 -112.7334983825
3 ^3B2 -112.6103464028
1 ^1A2 -112.8432517280
2 ^1A2 -112.8381835239
3 ^1A2 -112.4762615060
1 ^3A2 -112.8702595689
2 ^3A2 -112.8498891884
3 ^3A2 -112.5160611676
Total SCF energy: -112.7551374225
Total RSTAR energy: -113.1539294222
Total CC3 energy: -113.1772940237
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3172069 | 8.63164 | 69618.859 | 92.31 |
| ^1A1 | 2 | 0.4537220 | 12.34640 | 99580.471 | 89.64 |
| ^1A1 | 3 | 0.5247730 | 14.27980 | 115174.370 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2578272 | 7.01583 | 56586.525 | 98.56 |
| ^3A1 | 2 | 0.2880699 | 7.83878 | 63224.038 | 98.19 |
| ^3A1 | 3 | 0.4736175 | 12.88779 | 103947.017 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2862807 | 7.79009 | 62831.350 | 93.14 |
| ^1B1 | 2 | 0.4619083 | 12.56916 | 101377.159 | 68.96 |
| ^1B1 | 3 | 0.5648335 | 15.36990 | 123966.630 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2105234 | 5.72863 | 46204.535 | 98.62 |
| ^3B1 | 2 | 0.4155594 | 11.30795 | 91204.734 | 95.28 |
| ^3B1 | 3 | 0.5054830 | 13.75489 | 110940.686 | 15.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2862807 | 7.79009 | 62831.350 | 93.14 |
| ^1B2 | 2 | 0.4619083 | 12.56916 | 101377.159 | 68.96 |
| ^1B2 | 3 | 0.5648335 | 15.36990 | 123966.630 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2105234 | 5.72863 | 46204.535 | 98.62 |
| ^3B2 | 2 | 0.4155594 | 11.30795 | 91204.734 | 95.28 |
| ^3B2 | 3 | 0.5054830 | 13.75489 | 110940.686 | 15.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3124387 | 8.50189 | 68572.375 | 92.21 |
| ^1A2 | 2 | 0.3172047 | 8.63158 | 69618.390 | 89.42 |
| ^1A2 | 3 | 0.5825879 | 15.85302 | 127863.264 | 2.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2880710 | 7.83881 | 63224.278 | 98.19 |
| ^3A2 | 2 | 0.3059098 | 8.32423 | 67139.444 | 97.32 |
| ^3A2 | 3 | 0.5390539 | 14.66840 | 118308.662 | 2.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8600871605
2 ^1A1 -112.7235720095
3 ^1A1 -112.6525209771
1 ^3A1 -112.9194668436
2 ^3A1 -112.8892241097
3 ^3A1 -112.7036765604
1 ^1B1 -112.8910133274
2 ^1B1 -112.7153856981
3 ^1B1 -112.6124604937
1 ^3B1 -112.9667706681
2 ^3B1 -112.7617346731
3 ^3B1 -112.6718110623
1 ^1B2 -112.8910133274
2 ^1B2 -112.7153856981
3 ^1B2 -112.6124604937
1 ^3B2 -112.9667706681
2 ^3B2 -112.7617346731
3 ^3B2 -112.6718110623
1 ^1A2 -112.8648552917
2 ^1A2 -112.8600892960
3 ^1A2 -112.5947061205
1 ^3A2 -112.8892230151
2 ^3A2 -112.8713842032
3 ^3A2 -112.6382400905
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30195.751 3034.475
Date and time (Linux) : Wed Oct 9 15:32:49 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 23 minutes 17 seconds
Total wall time used in DALTON: 50 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 15:32:49 2019
Host name : nazare065.cluster
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