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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:24:10 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.91720642 Isotope 1
5 : 0.00000000 0.00000000 -1.58279358 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5827935776
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.199063 0.000000 1.000000 0.000000
IC 12.199063 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41427.69 MHz ( 1.381879 cm-1)
@ Nuclear repulsion energy : 18.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.34088991 0.86645568 2.89018505
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384449 -7.702241 -1.716774 -0.800786 -0.399104
-0.181747
Huckel EWMO eigenvalues for symmetry : 2
-0.764906 -0.274994
Huckel EWMO eigenvalues for symmetry : 3
-0.764906 -0.274994
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:24:11 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.990067623 1.69D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995540
@ MULPOP B 0.50; F -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.138768443 3.88D-01 -1.49D-01 5 1 1 0
Virial theorem: -V/T = 2.003920
@ MULPOP B 0.17; F -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.149541063 1.68D-01 -1.08D-02 5 1 1 0
Virial theorem: -V/T = 1.999891
@ MULPOP B 0.19; F -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.151263490 6.29D-02 -1.72D-03 5 1 1 0
Virial theorem: -V/T = 2.002364
@ MULPOP B 0.17; F -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.151538363 1.52D-02 -2.75D-04 5 1 1 0
Virial theorem: -V/T = 2.001660
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 6 -124.151572492 2.92D-03 -3.41D-05 5 1 1 0
Virial theorem: -V/T = 2.001685
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 7 -124.151573458 3.20D-04 -9.66D-07 5 1 1 0
Virial theorem: -V/T = 2.001701
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 8 -124.151573478 5.28D-05 -1.95D-08 5 1 1 0
Virial theorem: -V/T = 2.001699
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 9 -124.151573478 5.54D-06 -4.11D-10 5 1 1 0
Virial theorem: -V/T = 2.001699
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 10 -124.151573478 1.14D-06 -4.83D-12 5 1 1 0
Virial theorem: -V/T = 2.001699
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 11 -124.151573478 2.65D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.151573478181 2.65D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.36387262 -7.72289999 -1.66866552 -0.82817818 -0.41220166
0.16973576 0.21688063 0.49986638 0.53784761 0.73237503
0.78048189 1.02516275 1.13810402 1.77442099 1.82704054
2.01713943 2.02585719 2.49178215 2.52378067 2.89567125
3.19354453 3.63215349 4.61061793 5.55224786 6.59420215
2 B1 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248
1.17593404 1.89381315 1.90317095 2.16145827 2.44373710
3.21513621 4.21213231 7.33016688 7.54533994 9.07916532
9.41411373
3 B2 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248
1.17593404 1.89381315 1.90317095 2.16145827 2.44373710
3.21513621 4.21213231 7.33016688 7.54533994 9.07916532
9.41411373
4 A2 0.53784761 1.77442099 2.02585719 2.52378067 7.40953657
8.88943730
E(LUMO) : 0.08160334 au (symmetry 2)
- E(HOMO) : -0.41220166 au (symmetry 1)
------------------------------------------
gap : 0.49380500 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.392 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.151573478181
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -142.151573478181
@ Final gradient norm: 0.000000265464
Date and time (Linux) : Wed Oct 9 16:24:11 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0007 0.9983 -0.0213 0.0224 -0.0048 -0.0004 -0.0200
2 B :s 0.0025 -0.0045 0.1559 -0.4015 -0.8050 0.0443 0.3181
3 B :s -0.0000 0.0033 -0.0032 -0.0099 0.0123 0.5818 0.9214
4 B :s -0.0012 -0.0031 -0.0440 0.1556 -0.1663 -2.8224 -3.7767
5 B :pz -0.0007 0.0128 0.1976 -0.3738 0.5407 -0.4429 0.0535
6 B :pz 0.0034 -0.0086 -0.0606 0.1104 -0.0464 0.5562 -0.7343
7 B :pz 0.0005 -0.0041 -0.0659 0.1496 -0.1032 -0.9551 0.8945
8 B :dxx -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352
9 B :dyy -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352
10 B :dzz 0.0001 0.0017 0.0147 -0.0230 0.0152 0.0883 0.0939
11 B :dxx 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031
12 B :dyy 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031
13 B :dzz 0.0009 0.0014 0.0048 -0.0105 0.0237 0.4227 0.6971
14 B :fxxz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533
15 B :fyyz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533
16 B :fzzz -0.0001 0.0004 0.0048 -0.0066 0.0008 -0.0437 0.0390
17 F :s 0.9947 0.0006 -0.0063 0.0019 0.0033 0.0186 -0.0040
18 F :s -0.0181 0.0041 0.9292 0.2262 0.0971 0.2767 -0.0826
19 F :s 0.0068 -0.0012 0.0042 -0.0024 0.0000 -0.0956 0.0357
20 F :s -0.0033 -0.0005 -0.0640 0.1415 0.0124 0.8018 -0.2387
21 F :pz -0.0020 -0.0032 -0.0891 0.8511 -0.2345 0.0068 0.1362
22 F :pz 0.0009 0.0050 -0.0071 -0.0073 0.0011 -0.0754 -0.0919
23 F :pz 0.0021 0.0007 0.0264 -0.0555 -0.0056 0.0443 -0.0122
24 F :dxx 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042
25 F :dyy 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042
27 F :dxx 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223
28 F :dyy 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223
29 F :dzz 0.0028 -0.0012 0.0101 -0.0156 0.0015 -0.0692 0.0395
Orbital 8 9 10 11 12 13 14
1 B :s 0.1035 -0.0000 0.1998 -0.4538 -0.0014 0.0023 0.0000
2 B :s 0.2504 -0.0000 0.8819 -2.7651 -0.3267 0.1376 -0.0000
3 B :s -0.2889 0.0000 1.0078 1.4033 0.5609 0.2046 0.0000
4 B :s 1.0925 -0.0000 -2.7331 -2.6466 -1.3961 0.2478 -0.0000
5 B :pz -0.2545 -0.0000 0.5620 -0.4245 1.2980 3.2492 -0.0000
6 B :pz -0.8972 0.0000 2.2993 1.1452 -2.5439 -4.1476 0.0000
7 B :pz 1.0012 0.0000 -0.5507 0.3694 -0.5375 -0.0578 0.0000
8 B :dxx -0.0475 0.0248 0.1501 0.1854 0.0254 0.0312 -0.0929
9 B :dyy -0.0475 -0.0248 0.1501 0.1854 0.0254 0.0312 0.0929
10 B :dzz -0.0096 -0.0000 0.1716 0.2330 0.1343 -0.0566 0.0000
11 B :dxx -0.4685 -0.5115 0.4013 1.1745 0.6060 -0.0163 0.0948
12 B :dyy -0.4685 0.5115 0.4013 1.1745 0.6060 -0.0163 -0.0948
13 B :dzz 0.3691 0.0000 1.6182 1.6155 -0.2821 0.3384 0.0000
14 B :fxxz 0.0532 -0.0111 -0.0695 -0.0645 0.2013 0.3193 -0.4015
15 B :fyyz 0.0532 0.0111 -0.0695 -0.0645 0.2013 0.3193 0.4015
16 B :fzzz 0.1200 -0.0000 -0.0036 -0.0165 0.1832 0.2860 -0.0000
17 F :s 0.0156 0.0000 0.0735 0.0284 0.0195 -0.0046 0.0000
18 F :s 0.1623 0.0000 -0.1561 0.1542 0.1140 0.1435 0.0000
19 F :s 0.0904 0.0000 -0.1470 0.1414 0.0226 0.6491 0.0000
20 F :s -1.3285 -0.0000 -2.2553 -1.9520 0.7102 -3.5044 -0.0000
21 F :pz -0.4363 0.0000 0.1289 -0.1672 -0.2065 0.4326 0.0000
22 F :pz 0.0712 0.0000 -0.1826 0.2172 -1.1658 -0.0015 -0.0000
23 F :pz 0.2092 0.0000 1.7662 0.1723 1.4343 -0.0675 0.0000
24 F :dxx 0.0073 -0.0024 -0.0257 0.0127 -0.0035 0.0580 -0.0004
25 F :dyy 0.0073 0.0024 -0.0257 0.0127 -0.0035 0.0580 0.0004
26 F :dzz 0.0060 0.0000 -0.0108 0.0073 0.0056 0.0575 -0.0000
27 F :dxx 0.0776 -0.0091 -0.0736 0.1296 0.0144 0.4393 -0.1971
28 F :dyy 0.0776 0.0091 -0.0736 0.1296 0.0144 0.4393 0.1971
29 F :dzz 0.0469 0.0000 -0.1303 0.0559 0.0405 0.5868 0.0000
30 F :fxxz -0.0004 0.0004 0.0097 -0.0192 0.0796 0.0124 0.0026
31 F :fyyz -0.0004 -0.0004 0.0097 -0.0192 0.0796 0.0124 -0.0026
32 F :fzzz -0.0034 -0.0000 0.0168 -0.0125 0.0773 -0.0004 -0.0000
Orbital 15
1 B :s 0.0399
2 B :s -0.1357
3 B :s -2.3192
4 B :s 2.3773
5 B :pz 3.2942
6 B :pz -8.3130
7 B :pz -1.0718
8 B :dxx -0.2892
9 B :dyy -0.2892
10 B :dzz -0.4443
11 B :dxx -0.7810
12 B :dyy -0.7810
13 B :dzz -2.3499
14 B :fxxz 0.1682
15 B :fyyz 0.1682
16 B :fzzz 0.2413
17 F :s -0.3784
18 F :s -1.5854
19 F :s -0.9695
20 F :s 11.3208
21 F :pz 0.1136
22 F :pz 0.1231
23 F :pz -3.3356
24 F :dxx -0.0443
25 F :dyy -0.0443
26 F :dzz -0.0661
27 F :dxx -0.7935
28 F :dyy -0.7935
29 F :dzz -0.7518
30 F :fxxz 0.0154
31 F :fyyz 0.0154
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745
2 B :px 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454
3 B :px 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285
4 B :dxz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580
5 B :dxz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479
6 B :fxxx -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
7 B :fxyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
8 B :fxzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809
9 F :px -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280
10 F :px -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906
11 F :px -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255
12 F :dxz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144
13 F :dxz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679
14 F :fxxx 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
15 F :fxyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
16 F :fxzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006
Orbital 8 9 10 11
1 B :px -0.0000 -0.3587 -0.3235 0.0403
2 B :px 0.0000 0.2624 5.5580 -0.0389
3 B :px 0.0000 0.2302 -0.6049 -0.1784
4 B :dxz 0.0000 -0.6404 -0.0129 -0.6128
5 B :dxz -0.0000 0.7250 0.1687 -0.5043
6 B :fxxx 0.2041 -0.1170 -0.8727 0.0285
7 B :fxyy -0.6122 -0.1170 -0.8727 0.0285
8 B :fxzz -0.0000 0.6659 -0.7307 -0.6596
9 F :px -0.0000 0.0444 0.0492 0.7656
10 F :px 0.0000 -0.4194 0.0149 -1.0422
11 F :px 0.0000 -0.5286 -0.2907 0.8854
12 F :dxz -0.0000 -0.0242 0.0034 0.0026
13 F :dxz -0.0000 -0.0035 0.0517 -1.2898
14 F :fxxx 0.0013 0.0317 0.0003 0.0815
15 F :fxyy -0.0038 0.0317 0.0003 0.0815
16 F :fxzz 0.0000 0.0076 0.0037 0.0751
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745
2 B :py 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454
3 B :py 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285
4 B :dyz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580
5 B :dyz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479
6 B :fxxy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
7 B :fyyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
8 B :fyzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809
9 F :py -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280
10 F :py -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906
11 F :py -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255
12 F :dyz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144
13 F :dyz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679
14 F :fxxy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
15 F :fyyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
16 F :fyzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006
Orbital 8 9 10 11
1 B :py -0.0000 -0.3587 -0.3235 0.0403
2 B :py 0.0000 0.2624 5.5580 -0.0389
3 B :py 0.0000 0.2302 -0.6049 -0.1784
4 B :dyz -0.0000 -0.6404 -0.0129 -0.6128
5 B :dyz 0.0000 0.7250 0.1687 -0.5043
6 B :fxxy -0.6122 -0.1170 -0.8727 0.0285
7 B :fyyy 0.2041 -0.1170 -0.8727 0.0285
8 B :fyzz -0.0000 0.6659 -0.7307 -0.6596
9 F :py -0.0000 0.0444 0.0492 0.7656
10 F :py 0.0000 -0.4194 0.0149 -1.0422
11 F :py -0.0000 -0.5286 -0.2907 0.8854
12 F :dyz 0.0000 -0.0242 0.0034 0.0026
13 F :dyz -0.0000 -0.0035 0.0517 -1.2898
14 F :fxxy -0.0038 0.0317 0.0003 0.0815
15 F :fyyy 0.0013 0.0317 0.0003 0.0815
16 F :fyzz 0.0000 0.0076 0.0037 0.0751
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0497 -0.1858 1.1796 -0.0803 0.0614 0.0147
2 B :dxy -1.0230 0.1896 -0.6040 -0.1175 0.0028 0.0610
3 B :fxyz -0.0222 -0.8031 -0.1677 -0.6413 0.1406 0.1165
4 F :dxy -0.0049 -0.0007 -0.0015 -0.0062 -0.0814 1.1647
5 F :dxy -0.0182 -0.3942 -0.0058 0.9811 -0.0065 -0.6287
6 F :fxyz 0.0007 0.0051 -0.0100 0.0065 1.0069 0.0872
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:24:11 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3639
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7229
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4784613298131575
Iter. 1: Coupled cluster CC2 energy : -124.4781809162686699
Iter. 2: Coupled cluster CC2 energy : -124.4827414179574276
Iter. 3: Coupled cluster CC2 energy : -124.4845121980934692
Iter. 4: Coupled cluster CC2 energy : -124.4844318529790570
Iter. 5: Coupled cluster CC2 energy : -124.4844313814577106
Iter. 6: Coupled cluster CC2 energy : -124.4844458811581092
Iter. 7: Coupled cluster CC2 energy : -124.4844468914710944
Iter. 8: Coupled cluster CC2 energy : -124.4844464271227196
Iter. 9: Coupled cluster CC2 energy : -124.4844464260730064
CC2 energy converged to within 0.10D-07 is -124.484446426073
Final 2-norm of the CC vector function: 3.10713100D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1515734782
Total MP2 energy: -124.4784613298
Total CC2 energy: -124.4844464261
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3581226475 9.7450129565
2 0.4099801541 11.1561274925
3 0.4145460529 11.2803719186
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.126323778532935
@@ 1 2 -124.074466271941901
@@ 1 3 -124.069900373158958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0465 %
Double Excitation Contribution : 2.9535 %
||T1||/||T2|| : 5.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.923567 |
| 1 1 | 2 3 | 56 | | -0.232060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.060884 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050333 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.035852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1385 %
Double Excitation Contribution : 5.8615 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.649784 |
| 2 2 | 2 1 | 83 | | 0.211319 |
| 3 3 | 1 1 | 97 | | -0.649786 |
| 3 3 | 2 1 | 98 | | -0.211324 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.078731 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054392 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.078733 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9777 %
Double Excitation Contribution : 3.0223 %
||T1||/||T2|| : 5.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.925283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.038695 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.072256 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.055512 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.055515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034769
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3143189532 8.5530537988
2 0.3644166819 9.9162823447
3 0.3877424896 10.5510098591
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.170127472917230
@@ 1 2 -124.120029744135763
@@ 1 3 -124.096703936470661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4079 %
Double Excitation Contribution (+/-): 0.1579 % / 0.4342 %
||T1||/||T2|| : 12.9574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.938335 |
| 1 1 | 3 3 | 57 | | 0.317035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025159 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5766 %
Double Excitation Contribution (+/-): 0.1045 % / 0.3190 %
||T1||/||T2|| : 15.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.967432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.017510 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.018243 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.013229 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.013228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0988 %
Double Excitation Contribution (+/-): 0.9372 % / 0.9639 %
||T1||/||T2|| : 7.1833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.649272 |
| 2 2 | 2 1 | 83 | | 0.213128 |
| 3 3 | 1 1 | 97 | | 0.649090 |
| 3 3 | 2 1 | 98 | | 0.213072 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.057193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027577
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361937537 6.4271589793
2 0.4412648369 12.0074270165
3 0.5214557189 14.1895319151
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.248252672396319
@@ 2 2 -124.043181589125652
@@ 2 3 -123.962990707187814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1083 %
Double Excitation Contribution : 2.8917 %
||T1||/||T2|| : 5.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.943201 |
| 2 1 | 2 3 | 32 | | 0.242525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051499 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.061874 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045666 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.037475 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6915 %
Double Excitation Contribution : 3.3085 %
||T1||/||T2|| : 5.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.258377 |
| 2 1 | 2 3 | 32 | | 0.934665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.057174 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108443 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.043744 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.040699 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.045621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4751 %
Double Excitation Contribution : 6.5249 %
||T1||/||T2|| : 3.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.233132 |
| 2 1 | 1 2 | 16 | | 0.882924 |
| 2 1 | 2 2 | 17 | | 0.262576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.091215 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.066038 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193365
Printed all double excitations greater than 0.051088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1240768738 3.3763034840
2 0.4249784632 11.5642522433
3 0.4945314775 13.4568860380
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.360369552291417
@@ 2 2 -124.059467962865412
@@ 2 3 -123.989914948579312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6952 %
Double Excitation Contribution (+/-): 0.0679 % / 0.2369 %
||T1||/||T2|| : 18.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.915883 |
| 2 1 | 2 3 | 32 | | 0.389856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.012921 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199695
Printed all double excitations greater than 0.011042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4312 %
Double Excitation Contribution (+/-): 0.1148 % / 0.4539 %
||T1||/||T2|| : 13.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.385279 |
| 2 1 | 2 3 | 32 | | 0.907681 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015608 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023707 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.025031 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.018942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7983 %
Double Excitation Contribution (+/-): 0.6741 % / 1.5275 %
||T1||/||T2|| : 6.6649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.914603 |
| 2 1 | 2 2 | 17 | | 0.335122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041225 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038435 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029676
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361937537 6.4271589793
2 0.4412648369 12.0074270165
3 0.5214557189 14.1895319151
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.248252672396319
@@ 3 2 -124.043181589125652
@@ 3 3 -123.962990707187814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1083 %
Double Excitation Contribution : 2.8917 %
||T1||/||T2|| : 5.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.943201 |
| 3 1 | 2 3 | 32 | | 0.242525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051499 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.061874 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045666 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.037475 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6915 %
Double Excitation Contribution : 3.3085 %
||T1||/||T2|| : 5.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.258377 |
| 3 1 | 2 3 | 32 | | 0.934665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.057174 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108443 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.043744 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.040699 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.045621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4751 %
Double Excitation Contribution : 6.5249 %
||T1||/||T2|| : 3.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.233132 |
| 3 1 | 1 2 | 16 | | 0.882924 |
| 3 1 | 2 2 | 17 | | 0.262576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082960 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.091215 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.066038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193365
Printed all double excitations greater than 0.051088
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1240768738 3.3763034840
2 0.4249784632 11.5642522433
3 0.4945314775 13.4568860380
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.360369552291431
@@ 3 2 -124.059467962865398
@@ 3 3 -123.989914948579312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6952 %
Double Excitation Contribution (+/-): 0.0679 % / 0.2369 %
||T1||/||T2|| : 18.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.915883 |
| 3 1 | 2 3 | 32 | | 0.389856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.012921 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199695
Printed all double excitations greater than 0.011042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4312 %
Double Excitation Contribution (+/-): 0.1148 % / 0.4539 %
||T1||/||T2|| : 13.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.385279 |
| 3 1 | 2 3 | 32 | | 0.907681 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015608 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023707 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.025031 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.018942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7983 %
Double Excitation Contribution (+/-): 0.6741 % / 1.5275 %
||T1||/||T2|| : 6.6649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.914603 |
| 3 1 | 2 2 | 17 | | 0.335122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042264 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041225 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029676
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4099800156 11.1561237225
2 0.4100541060 11.1581398264
3 0.6352892138 17.2870988799
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.074466410488597
@@ 4 2 -124.074392320028807
@@ 4 3 -123.849157212317422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8685 %
Double Excitation Contribution : 7.1315 %
||T1||/||T2|| : 3.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.645388 |
| 2 3 | 2 1 | 35 | | 0.209890 |
| 3 2 | 1 1 | 19 | | 0.645388 |
| 3 2 | 2 1 | 20 | | 0.209890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.081733 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.074668 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.081733 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.074668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192737
Printed all double excitations greater than 0.053410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4620 %
Double Excitation Contribution : 6.5380 %
||T1||/||T2|| : 3.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.647159 |
| 2 3 | 2 1 | 35 | | 0.210280 |
| 3 2 | 1 1 | 19 | | -0.647159 |
| 3 2 | 2 1 | 20 | | -0.210280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.071743 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.071743 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.071743 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.071743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193352
Printed all double excitations greater than 0.051139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8923 %
Double Excitation Contribution : 7.1077 %
||T1||/||T2|| : 3.6151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.957648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.206736 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.056187 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.056187 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.057943 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.062599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.192761
Printed all double excitations greater than 0.053320
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3995482684 10.8722614409
2 0.4093618894 11.1393036540
3 0.6225849105 16.9413972022
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.084898157708992
@@ 4 2 -124.075084536651048
@@ 4 3 -123.861861515600751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8870 %
Double Excitation Contribution (+/-): 0.5810 % / 1.5320 %
||T1||/||T2|| : 6.8063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.659387 |
| 2 3 | 2 1 | 35 | | 0.215925 |
| 3 2 | 1 1 | 19 | | 0.659387 |
| 3 2 | 2 1 | 20 | | 0.215925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034587 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.030986 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034587 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.030986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6508 %
Double Excitation Contribution (+/-): 0.6098 % / 1.7394 %
||T1||/||T2|| : 6.4474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661826 |
| 2 3 | 2 1 | 35 | | 0.213801 |
| 3 2 | 1 1 | 19 | | -0.661826 |
| 3 2 | 2 1 | 20 | | -0.213801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.040279 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.033028 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040279 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.033028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5605 %
Double Excitation Contribution (+/-): 0.0755 % / 0.3640 %
||T1||/||T2|| : 15.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.994942 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020469 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.019131 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.020053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.013259
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4844464260730064
Iter. 1: Coupled cluster CCSD energy : -124.4803839781589687
Iter. 2: Coupled cluster CCSD energy : -124.4888649731542216
Iter. 3: Coupled cluster CCSD energy : -124.4910426400872439
Iter. 4: Coupled cluster CCSD energy : -124.4905628130315449
Iter. 5: Coupled cluster CCSD energy : -124.4906250410955408
Iter. 6: Coupled cluster CCSD energy : -124.4905893314955989
Iter. 7: Coupled cluster CCSD energy : -124.4905861266531133
Iter. 8: Coupled cluster CCSD energy : -124.4905855268243329
Iter. 9: Coupled cluster CCSD energy : -124.4905855145883606
Iter. 10: Coupled cluster CCSD energy : -124.4905852086298097
Iter. 11: Coupled cluster CCSD energy : -124.4905852126277779
CCSD energy converged to within 0.10D-07 is -124.490585212628
Final 2-norm of the CC vector function: 2.05807767D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.4844464261
Total CCSD energy: -124.4905852126
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3622407735 9.8570728633
2 0.4050855350 11.0229381303
3 0.4097058104 11.1486622188
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.128344439160415
@@ 1 2 -124.085499677646041
@@ 1 3 -124.080879402265879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2093 %
Double Excitation Contribution : 4.7907 %
||T1||/||T2|| : 4.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.919834 |
| 1 1 | 2 3 | 56 | | -0.249085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.080776 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057236 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7146 %
Double Excitation Contribution : 28.2854 %
||T1||/||T2|| : 1.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | -0.182178 |
| 2 2 | 1 1 | 82 | | 0.550905 |
| 2 2 | 2 1 | 83 | | 0.184786 |
| 3 3 | 1 1 | 97 | | -0.550905 |
| 3 3 | 2 1 | 98 | | -0.184786 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.257901 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.216593 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.257901 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.216593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.169369
Printed all double excitations greater than 0.106368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2262 %
Double Excitation Contribution : 10.7738 %
||T1||/||T2|| : 2.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.243741 |
| 1 1 | 2 3 | 56 | | 0.883296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.092986 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.085060 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.160221 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.085060 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.160221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065647
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3206953296 8.7265638276
2 0.3718721780 10.1191567120
3 0.3939944480 10.7211343000
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.169889883045443
@@ 1 2 -124.118713034647158
@@ 1 3 -124.096590764669244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0121 %
Double Excitation Contribution (+/-): 0.1800 % / 0.8079 %
||T1||/||T2|| : 10.0113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.938158 |
| 1 1 | 3 3 | 57 | | 0.312447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.032200 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2007 %
Double Excitation Contribution (+/-): 0.0964 % / 0.7029 %
||T1||/||T2|| : 11.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.965629 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028300 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026493 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022412 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.030449 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0778 %
Double Excitation Contribution (+/-): 0.7573 % / 1.1650 %
||T1||/||T2|| : 7.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.646173 |
| 2 2 | 2 1 | 83 | | 0.217206 |
| 3 3 | 1 1 | 97 | | 0.646033 |
| 3 3 | 2 1 | 98 | | 0.217158 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.040252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027729
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2367385734 6.4419842780
2 0.4383409748 11.9278646790
3 0.5306563134 14.4398928281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.253846639231227
@@ 2 2 -124.052244237873850
@@ 2 3 -123.959928899199468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7220 %
Double Excitation Contribution : 5.2780 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930233 |
| 2 1 | 2 3 | 32 | | 0.246577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086757 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106309 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063586 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.051277 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6298 %
Double Excitation Contribution : 9.3702 %
||T1||/||T2|| : 3.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.250197 |
| 2 1 | 2 3 | 32 | | 0.903681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073181 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227950 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.076708 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.076686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190399
Printed all double excitations greater than 0.061222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0362 %
Double Excitation Contribution : 9.9638 %
||T1||/||T2|| : 3.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.312960 |
| 2 1 | 1 2 | 16 | | 0.839264 |
| 2 1 | 2 2 | 17 | | 0.261424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112465 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106563 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.071391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.189775
Printed all double excitations greater than 0.063131
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308046037 3.5593743276
2 0.4296527833 11.6914469639
3 0.5036841888 13.7059439811
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.359780608931146
@@ 2 2 -124.060932429303179
@@ 2 3 -123.986901023856973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4900 %
Double Excitation Contribution (+/-): 0.0700 % / 0.4400 %
||T1||/||T2|| : 13.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.914971 |
| 2 1 | 2 3 | 32 | | 0.389513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023848 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016842 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9004 %
Double Excitation Contribution (+/-): 0.1252 % / 0.9744 %
||T1||/||T2|| : 9.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.383772 |
| 2 1 | 2 3 | 32 | | 0.907628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022768 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026650 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042115 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037801 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6356 %
Double Excitation Contribution (+/-): 0.5293 % / 1.8350 %
||T1||/||T2|| : 6.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.909357 |
| 2 1 | 2 2 | 17 | | 0.342903 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030753
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2367385734 6.4419842780
2 0.4383409748 11.9278646790
3 0.5306563134 14.4398928281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.253846639231227
@@ 3 2 -124.052244237873808
@@ 3 3 -123.959928899199468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7220 %
Double Excitation Contribution : 5.2780 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930233 |
| 3 1 | 2 3 | 32 | | 0.246577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086757 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106309 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063586 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.051277 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6298 %
Double Excitation Contribution : 9.3702 %
||T1||/||T2|| : 3.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.250197 |
| 3 1 | 2 3 | 32 | | 0.903681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073181 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227950 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.076708 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.076686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190399
Printed all double excitations greater than 0.061222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0362 %
Double Excitation Contribution : 9.9638 %
||T1||/||T2|| : 3.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.312960 |
| 3 1 | 1 2 | 16 | | 0.839264 |
| 3 1 | 2 2 | 17 | | 0.261424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112465 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106563 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.071391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.189775
Printed all double excitations greater than 0.063131
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308046037 3.5593743276
2 0.4296527833 11.6914469639
3 0.5036841888 13.7059439811
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.359780608931132
@@ 3 2 -124.060932429303136
@@ 3 3 -123.986901023856959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4900 %
Double Excitation Contribution (+/-): 0.0700 % / 0.4400 %
||T1||/||T2|| : 13.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.914971 |
| 3 1 | 2 3 | 32 | | 0.389513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023848 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016842 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9004 %
Double Excitation Contribution (+/-): 0.1252 % / 0.9744 %
||T1||/||T2|| : 9.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.383772 |
| 3 1 | 2 3 | 32 | | 0.907628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022768 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026650 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042115 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037801 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6356 %
Double Excitation Contribution (+/-): 0.5293 % / 1.8350 %
||T1||/||T2|| : 6.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.909357 |
| 3 1 | 2 2 | 17 | | 0.342903 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030753
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4050844722 11.0229092096
2 0.4207428994 11.4489966882
3 0.4520509207 12.3009312856
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.085500740460773
@@ 4 2 -124.069842313264118
@@ 4 3 -124.038534291928372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8611 %
Double Excitation Contribution : 37.1389 %
||T1||/||T2|| : 1.3010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.515787 |
| 2 3 | 2 1 | 35 | | 0.172987 |
| 3 2 | 1 1 | 19 | | 0.515787 |
| 3 2 | 2 1 | 20 | | 0.172987 |
| 4 1 | 1 3 | 13 | | -0.170555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.482929 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202786 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.158570
Printed all double excitations greater than 0.121883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5427 %
Double Excitation Contribution : 6.4573 %
||T1||/||T2|| : 3.8061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.645036 |
| 2 3 | 2 1 | 35 | | 0.214054 |
| 3 2 | 1 1 | 19 | | -0.645036 |
| 3 2 | 2 1 | 20 | | -0.214054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055905 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055905 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055905 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193435
Printed all double excitations greater than 0.050823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7164 %
Double Excitation Contribution : 62.2836 %
||T1||/||T2|| : 0.7782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.366419 |
| 3 2 | 1 1 | 19 | | -0.366419 |
| 4 1 | 1 3 | 13 | | -0.272921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.659426 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.270719 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.270719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.122827
Printed all double excitations greater than 0.157840
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3994719327 10.8701842430
2 0.4081414491 11.1060937833
3 0.4445400422 12.0965498838
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.091113279884240
@@ 4 2 -124.082443763535323
@@ 4 3 -124.046045170472127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4451 %
Double Excitation Contribution (+/-): 0.7042 % / 18.8507 %
||T1||/||T2|| : 2.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.598037 |
| 2 3 | 2 1 | 35 | | 0.199921 |
| 3 2 | 1 1 | 19 | | -0.598037 |
| 3 2 | 2 1 | 20 | | -0.199921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.349092 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.151745 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.151745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.179382
Printed all double excitations greater than 0.088442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9242 %
Double Excitation Contribution (+/-): 0.5192 % / 1.5566 %
||T1||/||T2|| : 6.8683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.656635 |
| 2 3 | 2 1 | 35 | | 0.219995 |
| 3 2 | 1 1 | 19 | | 0.656635 |
| 3 2 | 2 1 | 20 | | 0.219995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.006108 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.006108 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.007131 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011617 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014699 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007153 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.007501 |
| 1 2 3 1 | 8 1 1 1 | 59 1 | (-) 59 | 0.006109 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006453 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015615 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007737 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015615 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007737 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006453 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.007131 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007153 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011617 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014699 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.007501 |
| 3 1 1 2 | 1 20 1 1 | 1 65 | (-) 4993 | 0.006109 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | -0.006272 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.011751 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.016273 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.008769 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.011321 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.008398 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.010347 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027219 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.010036 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016660 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.010943 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.012938 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011638 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009150 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006289 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.006073 |
| 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.006928 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | -0.006978 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.005898 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.008769 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.011321 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.008398 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.010347 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.021899 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.008925 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013542 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.013879 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027219 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.010036 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016660 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.006903 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008102 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007248 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | -0.006978 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.005898 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.018975 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.006389 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.021899 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.008925 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009946 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013542 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.006903 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009141 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.006043 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.010479 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022011 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.021913 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.023273 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.018000 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.010564 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.009841 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.013588 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.007106 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.009599 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.018975 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.006389 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009141 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007248 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.006043 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.010479 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022011 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.021913 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.023273 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.018000 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.010564 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.009841 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.013588 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.007106 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.009599 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011274 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.013879 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008102 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | -0.006272 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.011751 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.016273 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.010943 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.012938 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011638 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009150 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006289 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.006073 |
| 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.006928 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009946 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.005763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8212 %
Double Excitation Contribution (+/-): 0.6484 % / 25.5305 %
||T1||/||T2|| : 1.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.573139 |
| 2 3 | 2 1 | 35 | | 0.187034 |
| 3 2 | 1 1 | 19 | | -0.573139 |
| 3 2 | 2 1 | 20 | | -0.187034 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.412137 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.176872 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.176872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.171838
Printed all double excitations greater than 0.102331
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4905852126277779
Iter. 1: Coupled cluster CC3 energy : -124.5030457962429296
Iter. 2: Coupled cluster CC3 energy : -124.5025360922336830
Iter. 3: Coupled cluster CC3 energy : -124.5031178811159833
Iter. 4: Coupled cluster CC3 energy : -124.5033026375908065
Iter. 5: Coupled cluster CC3 energy : -124.5032829143313933
Iter. 6: Coupled cluster CC3 energy : -124.5032792077944350
Iter. 7: Coupled cluster CC3 energy : -124.5032807126847416
Iter. 8: Coupled cluster CC3 energy : -124.5032801374659925
Iter. 9: Coupled cluster CC3 energy : -124.5032801398068329
CC3 energy converged to within 0.10D-07 is -124.503280139807
Final 2-norm of the CC vector function: 2.24250188D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.4905852126
Total CC3 energy: -124.5032801398
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.409706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3544493668 9.6450579019
2 0.3883368006 10.5671818841
3 0.4033183693 10.9748511062
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.148830773047123
@@ 1 2 -124.114943339202981
@@ 1 3 -124.099961770498254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9067 %
Double Excitation Contribution : 6.0933 %
||T1||/||T2|| : 3.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.919101 |
| 1 1 | 2 3 | 56 | | -0.228310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088285 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059706 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079284 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056737 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056356 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056737 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7384 %
Double Excitation Contribution : 51.2616 %
||T1||/||T2|| : 0.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | -0.229457 |
| 2 2 | 1 1 | 82 | | 0.436886 |
| 2 2 | 2 1 | 83 | | 0.151591 |
| 3 3 | 1 1 | 97 | | -0.436886 |
| 3 3 | 2 1 | 98 | | -0.151591 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.367231 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.300735 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.367231 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.300735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.139626
Printed all double excitations greater than 0.143194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1032 %
Double Excitation Contribution : 15.8968 %
||T1||/||T2|| : 2.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.193735 |
| 1 1 | 2 3 | 56 | | 0.866009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.095864 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.131459 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.194748 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.131459 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.194748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.183416
Printed all double excitations greater than 0.079742
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= 0.403318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354484 9.645992
2 0.388390 10.568626
3 0.403341 10.975473
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.099938930013209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9095 %
Double Excitation Contribution : 6.0905 %
||T1||/||T2|| : 3.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.919087 |
| 1 1 | 2 3 | 56 | | -0.228404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088264 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059694 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079279 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056712 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056334 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056712 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7552 %
Double Excitation Contribution : 51.2448 %
||T1||/||T2|| : 0.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | -0.229467 |
| 2 2 | 1 1 | 82 | | 0.436969 |
| 2 2 | 2 1 | 83 | | 0.151620 |
| 3 3 | 1 1 | 97 | | -0.436969 |
| 3 3 | 2 1 | 98 | | -0.151620 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.367162 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.300720 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.367162 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.300720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.139650
Printed all double excitations greater than 0.143171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1069 %
Double Excitation Contribution : 15.8931 %
||T1||/||T2|| : 2.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.193905 |
| 1 1 | 2 3 | 56 | | 0.865971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.095852 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.131439 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.194732 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.131439 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.194732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.183420
Printed all double excitations greater than 0.079732
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= 0.388390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354566 9.648237
2 0.388521 10.572191
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= 0.388521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354566 9.648222
2 0.388520 10.572172
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.114759956818673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9192 %
Double Excitation Contribution : 6.0808 %
||T1||/||T2|| : 3.9301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.919117 |
| 1 1 | 2 3 | 56 | | -0.228438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088214 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059680 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079268 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056594 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056239 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056594 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193824
Printed all double excitations greater than 0.049318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.9260 %
Double Excitation Contribution : 51.0740 %
||T1||/||T2|| : 0.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | -0.229197 |
| 2 2 | 1 1 | 82 | | 0.437906 |
| 2 2 | 2 1 | 83 | | 0.151922 |
| 3 3 | 1 1 | 97 | | -0.437906 |
| 3 3 | 2 1 | 98 | | -0.151922 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.366435 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.300205 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.366435 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.300205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.139894
Printed all double excitations greater than 0.142932
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354747 9.653169
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354747 9.653148
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.148533458160273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9410 %
Double Excitation Contribution : 6.0590 %
||T1||/||T2|| : 3.9376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.919149 |
| 1 1 | 2 3 | 56 | | -0.228676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088135 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059656 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079259 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056292 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056008 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056292 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193846
Printed all double excitations greater than 0.049230
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.393994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141647561 8.5488578828
2 0.3694540214 10.0533553236
3 0.3910976044 10.6423071769
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.189115383730964
@@ 1 2 -124.133826118431841
@@ 1 3 -124.112182535407939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7151 %
Double Excitation Contribution (+/-): 0.2476 % / 1.0373 %
||T1||/||T2|| : 8.7652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939947 |
| 1 1 | 3 3 | 57 | | 0.303558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033618 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038622 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023742 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023477 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023742 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0088 %
Double Excitation Contribution (+/-): 0.1441 % / 0.8471 %
||T1||/||T2|| : 9.9942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.964469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030077 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.027089 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022405 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.032471 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.032471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 1.3607 % / 1.6482 %
||T1||/||T2|| : 5.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.638447 |
| 2 2 | 2 1 | 83 | | 0.219484 |
| 3 3 | 1 1 | 97 | | 0.638334 |
| 3 3 | 2 1 | 98 | | 0.219445 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034692
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= 0.391098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314174 8.549107
2 0.369458 10.053463
3 0.391106 10.642548
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.112173678597628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7151 %
Double Excitation Contribution (+/-): 0.2476 % / 1.0373 %
||T1||/||T2|| : 8.7652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939946 |
| 1 1 | 3 3 | 57 | | 0.303558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033617 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038622 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023741 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023477 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023741 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0088 %
Double Excitation Contribution (+/-): 0.1441 % / 0.8471 %
||T1||/||T2|| : 9.9946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.964476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030078 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.027089 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022405 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.032470 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.032470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9925 %
Double Excitation Contribution (+/-): 1.3599 % / 1.6476 %
||T1||/||T2|| : 5.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.638461 |
| 2 2 | 2 1 | 83 | | 0.219490 |
| 3 3 | 1 1 | 97 | | 0.638349 |
| 3 3 | 2 1 | 98 | | 0.219451 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034684
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= 0.369458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314271 8.551761
2 0.369501 10.054629
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.133779316166724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7174 %
Double Excitation Contribution (+/-): 0.2470 % / 1.0356 %
||T1||/||T2|| : 8.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939951 |
| 1 1 | 3 3 | 57 | | 0.303581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033598 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038613 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023702 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023443 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023702 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0101 %
Double Excitation Contribution (+/-): 0.1437 % / 0.8462 %
||T1||/||T2|| : 10.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.964473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030071 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.027091 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022405 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.032460 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.032460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314527 8.558718
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314526 8.558698
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.188753782439818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7261 %
Double Excitation Contribution (+/-): 0.2449 % / 1.0290 %
||T1||/||T2|| : 8.8033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939916 |
| 1 1 | 3 3 | 57 | | 0.303823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033558 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038584 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023495 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023284 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023495 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.530656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2340988740 6.3701544047
2 0.4333147626 11.7910944902
3 0.5162993478 14.0492199193
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.269181265764885
@@ 2 2 -124.069965377160088
@@ 2 3 -123.986980792043397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9352 %
Double Excitation Contribution : 6.0648 %
||T1||/||T2|| : 3.9356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929145 |
| 2 1 | 2 3 | 32 | | 0.236643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094920 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112078 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064964 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052885 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3815 %
Double Excitation Contribution : 11.6185 %
||T1||/||T2|| : 2.7581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.235224 |
| 2 1 | 2 3 | 32 | | 0.893190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080765 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250169 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078534 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.079027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.188023
Printed all double excitations greater than 0.068172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8568 %
Double Excitation Contribution : 22.1432 %
||T1||/||T2|| : 1.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.195209 |
| 2 1 | 1 2 | 16 | | 0.798229 |
| 2 1 | 2 2 | 17 | | 0.258031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122916 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.236434 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.131551 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.125179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.176473
Printed all double excitations greater than 0.094113
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= 0.516299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234142 6.371339
2 0.433367 11.792512
3 0.516431 14.052814
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= 0.516431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234142 6.371329
2 0.433366 11.792501
3 0.516430 14.052787
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.986849705087849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9398 %
Double Excitation Contribution : 6.0602 %
||T1||/||T2|| : 3.9371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929147 |
| 2 1 | 2 3 | 32 | | 0.236706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112061 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064957 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052878 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3961 %
Double Excitation Contribution : 11.6039 %
||T1||/||T2|| : 2.7600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.235373 |
| 2 1 | 2 3 | 32 | | 0.893250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080681 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250084 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078536 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.079017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.188038
Printed all double excitations greater than 0.068129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9962 %
Double Excitation Contribution : 22.0038 %
||T1||/||T2|| : 1.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.195769 |
| 2 1 | 1 2 | 16 | | 0.798962 |
| 2 1 | 2 2 | 17 | | 0.258182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122973 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.235172 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.130712 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.124442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.176631
Printed all double excitations greater than 0.093816
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= 0.433366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234381 6.377826
2 0.433652 11.800272
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= 0.433652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234380 6.377807
2 0.433651 11.800250
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.069628925041698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9677 %
Double Excitation Contribution : 6.0323 %
||T1||/||T2|| : 3.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929170 |
| 2 1 | 2 3 | 32 | | 0.237098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094621 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111923 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064908 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052831 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193874
Printed all double excitations greater than 0.049122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4914 %
Double Excitation Contribution : 11.5086 %
||T1||/||T2|| : 2.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.236189 |
| 2 1 | 2 3 | 32 | | 0.893653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080519 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249297 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078501 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.078976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188140
Printed all double excitations greater than 0.067849
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234888 6.391639
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234887 6.391610
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.268392770164823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0272 %
Double Excitation Contribution : 5.9728 %
||T1||/||T2|| : 3.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929243 |
| 2 1 | 2 3 | 32 | | 0.237882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094065 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111635 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064808 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052664 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048878
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.503684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1309595181 3.5635897627
2 0.4252743926 11.5723048926
3 0.4919203866 13.3858346403
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.372320621717677
@@ 2 2 -124.078005747174899
@@ 2 3 -124.011359753214350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.0898 % / 0.5393 %
||T1||/||T2|| : 12.5675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.917272 |
| 2 1 | 2 3 | 32 | | 0.383002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017186 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5750 %
Double Excitation Contribution (+/-): 0.1846 % / 1.2404 %
||T1||/||T2|| : 8.3171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.372868 |
| 2 1 | 2 3 | 32 | | 0.911772 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037698 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045345 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038517 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.038277 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1337 %
Double Excitation Contribution (+/-): 2.1880 % / 6.6784 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.881444 |
| 2 1 | 2 2 | 17 | | 0.336124 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.102317 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.120200 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.135157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
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= 0.491920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130975 3.564018
2 0.425299 11.572985
3 0.492054 13.389480
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= 0.492054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130975 3.564014
2 0.425299 11.572978
3 0.492055 13.389488
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.011225480069626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.0898 % / 0.5391 %
||T1||/||T2|| : 12.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.917261 |
| 2 1 | 2 3 | 32 | | 0.383033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017185 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5756 %
Double Excitation Contribution (+/-): 0.1845 % / 1.2400 %
||T1||/||T2|| : 8.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.372954 |
| 2 1 | 2 3 | 32 | | 0.911733 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037691 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045356 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038524 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.038279 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3025 %
Double Excitation Contribution (+/-): 2.1424 % / 6.5551 %
||T1||/||T2|| : 3.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.882230 |
| 2 1 | 2 2 | 17 | | 0.336472 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.100663 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.118651 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.133037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058983
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= 0.425299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131080 3.566865
2 0.425538 11.579482
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= 0.425538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131080 3.566859
2 0.425538 11.579470
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.077742435418401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3743 %
Double Excitation Contribution (+/-): 0.0892 % / 0.5365 %
||T1||/||T2|| : 12.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.917185 |
| 2 1 | 2 3 | 32 | | 0.383241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026798 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017169 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5894 %
Double Excitation Contribution (+/-): 0.1819 % / 1.2287 %
||T1||/||T2|| : 8.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.373474 |
| 2 1 | 2 3 | 32 | | 0.911562 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037250 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045275 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038495 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.038261 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023754
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131471 3.577504
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131471 3.577496
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.371809579846953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3863 %
Double Excitation Contribution (+/-): 0.0872 % / 0.5265 %
||T1||/||T2|| : 12.7255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.916910 |
| 2 1 | 2 3 | 32 | | 0.384000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026570 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017117 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015668
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.530656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2340988740 6.3701544047
2 0.4333147626 11.7910944902
3 0.5162993478 14.0492199193
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.269181265764871
@@ 3 2 -124.069965377160045
@@ 3 3 -123.986980792043383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9352 %
Double Excitation Contribution : 6.0648 %
||T1||/||T2|| : 3.9356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929145 |
| 3 1 | 2 3 | 32 | | 0.236643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094920 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112078 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064964 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052885 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3815 %
Double Excitation Contribution : 11.6185 %
||T1||/||T2|| : 2.7581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.235224 |
| 3 1 | 2 3 | 32 | | 0.893190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080765 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250169 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078534 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.079027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.188023
Printed all double excitations greater than 0.068172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8568 %
Double Excitation Contribution : 22.1432 %
||T1||/||T2|| : 1.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.195209 |
| 3 1 | 1 2 | 16 | | 0.798229 |
| 3 1 | 2 2 | 17 | | 0.258031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122916 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.131551 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.236434 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.125179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.176473
Printed all double excitations greater than 0.094113
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= 0.516299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234142 6.371339
2 0.433367 11.792512
3 0.516431 14.052814
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= 0.516431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234142 6.371329
2 0.433366 11.792501
3 0.516430 14.052787
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.986849705087849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9398 %
Double Excitation Contribution : 6.0602 %
||T1||/||T2|| : 3.9371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929147 |
| 3 1 | 2 3 | 32 | | 0.236706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112061 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064957 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052878 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3961 %
Double Excitation Contribution : 11.6039 %
||T1||/||T2|| : 2.7600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.235373 |
| 3 1 | 2 3 | 32 | | 0.893250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080681 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250084 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078536 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.079017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.188038
Printed all double excitations greater than 0.068129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9962 %
Double Excitation Contribution : 22.0038 %
||T1||/||T2|| : 1.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.195769 |
| 3 1 | 1 2 | 16 | | 0.798962 |
| 3 1 | 2 2 | 17 | | 0.258182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122973 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.130712 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.235172 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.124442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.176631
Printed all double excitations greater than 0.093816
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= 0.433366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234381 6.377826
2 0.433652 11.800272
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= 0.433652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234380 6.377807
2 0.433651 11.800250
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.069628925041670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9677 %
Double Excitation Contribution : 6.0323 %
||T1||/||T2|| : 3.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929170 |
| 3 1 | 2 3 | 32 | | 0.237098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094621 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111923 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064908 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052831 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193874
Printed all double excitations greater than 0.049122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4914 %
Double Excitation Contribution : 11.5086 %
||T1||/||T2|| : 2.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.236189 |
| 3 1 | 2 3 | 32 | | 0.893653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080519 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249297 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078501 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.078976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188140
Printed all double excitations greater than 0.067849
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234888 6.391639
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234887 6.391610
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.268392770164809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0272 %
Double Excitation Contribution : 5.9728 %
||T1||/||T2|| : 3.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929243 |
| 3 1 | 2 3 | 32 | | 0.237882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094065 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111635 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064808 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052664 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048878
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.503684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1309595181 3.5635897627
2 0.4252743926 11.5723048926
3 0.4919203866 13.3858346403
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.372320621717677
@@ 3 2 -124.078005747174871
@@ 3 3 -124.011359753214350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.0898 % / 0.5393 %
||T1||/||T2|| : 12.5675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.917272 |
| 3 1 | 2 3 | 32 | | 0.383002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017186 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5750 %
Double Excitation Contribution (+/-): 0.1846 % / 1.2404 %
||T1||/||T2|| : 8.3171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.372868 |
| 3 1 | 2 3 | 32 | | 0.911772 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024966 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037698 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045345 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038517 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.038277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1337 %
Double Excitation Contribution (+/-): 2.1880 % / 6.6784 %
||T1||/||T2|| : 3.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.881444 |
| 3 1 | 2 2 | 17 | | 0.336124 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.120200 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.102317 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.135157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059553
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= 0.491920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130975 3.564018
2 0.425299 11.572985
3 0.492054 13.389480
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= 0.492054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130975 3.564014
2 0.425299 11.572978
3 0.492055 13.389488
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.011225480069612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.0898 % / 0.5391 %
||T1||/||T2|| : 12.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.917261 |
| 3 1 | 2 3 | 32 | | 0.383033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017185 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5756 %
Double Excitation Contribution (+/-): 0.1845 % / 1.2400 %
||T1||/||T2|| : 8.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.372954 |
| 3 1 | 2 3 | 32 | | 0.911733 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024938 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037691 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045356 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038524 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.038279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3025 %
Double Excitation Contribution (+/-): 2.1424 % / 6.5551 %
||T1||/||T2|| : 3.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.882230 |
| 3 1 | 2 2 | 17 | | 0.336472 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.118651 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.100663 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.133037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058983
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= 0.425299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131080 3.566865
2 0.425538 11.579482
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= 0.425538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131080 3.566859
2 0.425538 11.579470
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.077742435418358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3743 %
Double Excitation Contribution (+/-): 0.0892 % / 0.5365 %
||T1||/||T2|| : 12.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.917185 |
| 3 1 | 2 3 | 32 | | 0.383241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026798 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017169 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5894 %
Double Excitation Contribution (+/-): 0.1819 % / 1.2287 %
||T1||/||T2|| : 8.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.373474 |
| 3 1 | 2 3 | 32 | | 0.911562 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024582 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037250 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045275 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038495 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.038261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023754
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131471 3.577504
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131471 3.577496
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.371809579846953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3863 %
Double Excitation Contribution (+/-): 0.0872 % / 0.5265 %
||T1||/||T2|| : 12.7255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.916910 |
| 3 1 | 2 3 | 32 | | 0.384000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026570 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017117 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015668
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.452051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3879585857 10.5568901332
2 0.4140317128 11.2663760123
3 0.4304567802 11.7133248319
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.115321554099296
@@ 4 2 -124.089248427001053
@@ 4 3 -124.072823359603518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6794 %
Double Excitation Contribution : 62.3206 %
||T1||/||T2|| : 0.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.383812 |
| 2 3 | 2 1 | 35 | | 0.133259 |
| 3 2 | 1 1 | 19 | | 0.383812 |
| 3 2 | 2 1 | 20 | | 0.133259 |
| 4 1 | 1 3 | 13 | | -0.202964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.651248 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.266493 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.266493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.122767
Printed all double excitations greater than 0.157887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6779 %
Double Excitation Contribution : 10.3221 %
||T1||/||T2|| : 2.9475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.629319 |
| 2 3 | 2 1 | 35 | | 0.216751 |
| 3 2 | 1 1 | 19 | | -0.629319 |
| 3 2 | 2 1 | 20 | | -0.216751 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.082055 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082055 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.082055 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.082055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.189397
Printed all double excitations greater than 0.064256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0321 %
Double Excitation Contribution : 41.9679 %
||T1||/||T2|| : 1.1759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.492310 |
| 2 3 | 2 1 | 35 | | -0.169017 |
| 3 2 | 1 1 | 19 | | -0.492310 |
| 3 2 | 2 1 | 20 | | -0.169017 |
| 4 1 | 1 3 | 13 | | -0.177260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.505763 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.201898 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.201898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.152358
Printed all double excitations greater than 0.129565
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= 0.430457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388153 10.562178
2 0.414106 11.268386
3 0.430603 11.717297
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= 0.430603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388152 10.562146
2 0.414105 11.268377
3 0.430602 11.717273
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.072678281966361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8725 %
Double Excitation Contribution : 62.1275 %
||T1||/||T2|| : 0.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.384957 |
| 2 3 | 2 1 | 35 | | 0.133629 |
| 3 2 | 1 1 | 19 | | 0.384957 |
| 3 2 | 2 1 | 20 | | 0.133629 |
| 4 1 | 1 3 | 13 | | -0.202856 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.650099 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.266112 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.266112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.123081
Printed all double excitations greater than 0.157642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7246 %
Double Excitation Contribution : 10.2754 %
||T1||/||T2|| : 2.9550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.629499 |
| 2 3 | 2 1 | 35 | | 0.216758 |
| 3 2 | 1 1 | 19 | | -0.629499 |
| 3 2 | 2 1 | 20 | | -0.216758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.081730 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.081730 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.081730 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.081730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.189446
Printed all double excitations greater than 0.064111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9103 %
Double Excitation Contribution : 42.0897 %
||T1||/||T2|| : 1.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.491675 |
| 2 3 | 2 1 | 35 | | -0.168737 |
| 3 2 | 1 1 | 19 | | -0.491675 |
| 3 2 | 2 1 | 20 | | -0.168737 |
| 4 1 | 1 3 | 13 | | -0.177905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.507029 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202466 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.152198
Printed all double excitations greater than 0.129753
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= 0.414105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388298 10.566126
2 0.414161 11.269896
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.089119076448995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.0125 %
Double Excitation Contribution : 61.9875 %
||T1||/||T2|| : 0.7831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.385793 |
| 2 3 | 2 1 | 35 | | 0.133882 |
| 3 2 | 1 1 | 19 | | 0.385793 |
| 3 2 | 2 1 | 20 | | 0.133882 |
| 4 1 | 1 3 | 13 | | -0.202774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.649258 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.265847 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.265847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.123309
Printed all double excitations greater than 0.157464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7574 %
Double Excitation Contribution : 10.2426 %
||T1||/||T2|| : 2.9603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.629625 |
| 2 3 | 2 1 | 35 | | 0.216764 |
| 3 2 | 1 1 | 19 | | -0.629625 |
| 3 2 | 2 1 | 20 | | -0.216764 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.081493 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.081493 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.081493 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.081493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.189481
Printed all double excitations greater than 0.064008
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388522 10.572210
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388520 10.572162
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.114760324904481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2427 %
Double Excitation Contribution : 61.7573 %
||T1||/||T2|| : 0.7869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.387159 |
| 2 3 | 2 1 | 35 | | 0.134319 |
| 3 2 | 1 1 | 19 | | 0.387159 |
| 3 2 | 2 1 | 20 | | 0.134319 |
| 4 1 | 1 3 | 13 | | -0.202613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.647879 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.265390 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.265390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.123681
Printed all double excitations greater than 0.157172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.444540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3751973734 10.2096398823
2 0.4033501549 10.9757160358
3 0.4237819259 11.5316928073
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.128082766400453
@@ 4 2 -124.099929984919854
@@ 4 3 -124.079498213890403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7287 %
Double Excitation Contribution (+/-): 1.6125 % / 49.6588 %
||T1||/||T2|| : 0.9749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.464250 |
| 2 3 | 2 1 | 35 | | 0.159776 |
| 3 2 | 1 1 | 19 | | -0.464250 |
| 3 2 | 2 1 | 20 | | -0.159776 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.581781 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.249225 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.249225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.139612
Printed all double excitations greater than 0.143208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6579 %
Double Excitation Contribution (+/-): 0.8016 % / 2.5405 %
||T1||/||T2|| : 5.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.650349 |
| 2 3 | 2 1 | 35 | | 0.224558 |
| 3 2 | 1 1 | 19 | | 0.650349 |
| 3 2 | 2 1 | 20 | | 0.224558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.040851 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8957 %
Double Excitation Contribution (+/-): 0.8918 % / 9.2125 %
||T1||/||T2|| : 2.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.630105 |
| 2 3 | 2 1 | 35 | | 0.215530 |
| 3 2 | 1 1 | 19 | | -0.630105 |
| 3 2 | 2 1 | 20 | | -0.215530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.209681 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088460 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.189627
Printed all double excitations greater than 0.063575
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= 0.423782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375447 10.216439
2 0.403399 10.977050
3 0.423902 11.534949
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= 0.423902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375446 10.216406
2 0.403400 10.977067
3 0.423902 11.534951
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.079378474728401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0044 %
Double Excitation Contribution (+/-): 1.6015 % / 49.3941 %
||T1||/||T2|| : 0.9803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.465562 |
| 2 3 | 2 1 | 35 | | 0.160220 |
| 3 2 | 1 1 | 19 | | -0.465562 |
| 3 2 | 2 1 | 20 | | -0.160220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.580184 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.248602 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.248602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.140006
Printed all double excitations greater than 0.142822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6719 %
Double Excitation Contribution (+/-): 0.7985 % / 2.5297 %
||T1||/||T2|| : 5.3895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.650408 |
| 2 3 | 2 1 | 35 | | 0.224545 |
| 3 2 | 1 1 | 19 | | 0.650408 |
| 3 2 | 2 1 | 20 | | 0.224545 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.040683 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8535 %
Double Excitation Contribution (+/-): 0.8891 % / 9.2574 %
||T1||/||T2|| : 2.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.629972 |
| 2 3 | 2 1 | 35 | | 0.215437 |
| 3 2 | 1 1 | 19 | | -0.629972 |
| 3 2 | 2 1 | 20 | | -0.215437 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.210684 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088911 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189582
Printed all double excitations greater than 0.063707
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= 0.403400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375687 10.222960
2 0.403451 10.978464
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.099828991858033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2698 %
Double Excitation Contribution (+/-): 1.5903 % / 49.1399 %
||T1||/||T2|| : 0.9855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.466831 |
| 2 3 | 2 1 | 35 | | 0.160624 |
| 3 2 | 1 1 | 19 | | -0.466831 |
| 3 2 | 2 1 | 20 | | -0.160624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.578645 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.248004 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.248004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.140385
Printed all double excitations greater than 0.142450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6861 %
Double Excitation Contribution (+/-): 0.7955 % / 2.5184 %
||T1||/||T2|| : 5.4014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.650471 |
| 2 3 | 2 1 | 35 | | 0.224517 |
| 3 2 | 1 1 | 19 | | 0.650471 |
| 3 2 | 2 1 | 20 | | 0.224517 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.040525 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036408
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376008 10.231687
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376006 10.231655
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.127273740667164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6232 %
Double Excitation Contribution (+/-): 1.5760 % / 48.8008 %
||T1||/||T2|| : 0.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.468511 |
| 2 3 | 2 1 | 35 | | 0.161169 |
| 3 2 | 1 1 | 19 | | -0.468511 |
| 3 2 | 2 1 | 20 | | -0.161169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.576587 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.247201 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.247201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.140887
Printed all double excitations greater than 0.141953
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1515734782
Total MP2 energy: -124.4784613298
Total CC2 energy: -124.4844464261
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3581226 | 9.74501 | 78598.835 | 97.05 |
| ^1A1 | 2 | 0.4099802 | 11.15613 | 89980.242 | 94.14 |
| ^1A1 | 3 | 0.4145461 | 11.28037 | 90982.341 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3143190 | 8.55305 | 68985.036 | 99.41 |
| ^3A1 | 2 | 0.3644167 | 9.91628 | 79980.216 | 99.58 |
| ^3A1 | 3 | 0.3877425 | 10.55101 | 85099.639 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2361938 | 6.42716 | 51838.537 | 97.11 |
| ^1B1 | 2 | 0.4412648 | 12.00743 | 96846.437 | 96.69 |
| ^1B1 | 3 | 0.5214557 | 14.18953 | 114446.301 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1240769 | 3.37630 | 27231.726 | 99.70 |
| ^3B1 | 2 | 0.4249785 | 11.56425 | 93271.991 | 99.43 |
| ^3B1 | 3 | 0.4945315 | 13.45689 | 108537.113 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2361938 | 6.42716 | 51838.537 | 97.11 |
| ^1B2 | 2 | 0.4412648 | 12.00743 | 96846.437 | 96.69 |
| ^1B2 | 3 | 0.5214557 | 14.18953 | 114446.301 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1240769 | 3.37630 | 27231.726 | 99.70 |
| ^3B2 | 2 | 0.4249785 | 11.56425 | 93271.991 | 99.43 |
| ^3B2 | 3 | 0.4945315 | 13.45689 | 108537.113 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4099800 | 11.15612 | 89980.212 | 92.87 |
| ^1A2 | 2 | 0.4100541 | 11.15814 | 89996.473 | 93.46 |
| ^1A2 | 3 | 0.6352892 | 17.28710 | 139429.865 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3995483 | 10.87226 | 87690.708 | 97.89 |
| ^3A2 | 2 | 0.4093619 | 11.13930 | 89844.549 | 97.65 |
| ^3A2 | 3 | 0.6225849 | 16.94140 | 136641.592 | 99.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1263237785
2 ^1A1 -124.0744662719
3 ^1A1 -124.0699003732
1 ^3A1 -124.1701274729
2 ^3A1 -124.1200297441
3 ^3A1 -124.0967039365
1 ^1B1 -124.2482526724
2 ^1B1 -124.0431815891
3 ^1B1 -123.9629907072
1 ^3B1 -124.3603695523
2 ^3B1 -124.0594679629
3 ^3B1 -123.9899149486
1 ^1B2 -124.2482526724
2 ^1B2 -124.0431815891
3 ^1B2 -123.9629907072
1 ^3B2 -124.3603695523
2 ^3B2 -124.0594679629
3 ^3B2 -123.9899149486
1 ^1A2 -124.0744664105
2 ^1A2 -124.0743923200
3 ^1A2 -123.8491572123
1 ^3A2 -124.0848981577
2 ^3A2 -124.0750845367
3 ^3A2 -123.8618615156
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.4844464261
Total CCSD energy: -124.4905852126
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3622408 | 9.85707 | 79502.659 | 95.21 |
| ^1A1 | 2 | 0.4050855 | 11.02294 | 88905.998 | 71.71 |
| ^1A1 | 3 | 0.4097058 | 11.14866 | 89920.031 | 89.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3206953 | 8.72656 | 70384.489 | 99.01 |
| ^3A1 | 2 | 0.3718722 | 10.11916 | 81616.508 | 99.20 |
| ^3A1 | 3 | 0.3939944 | 10.72113 | 86471.785 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2367386 | 6.44198 | 51958.111 | 94.72 |
| ^1B1 | 2 | 0.4383410 | 11.92786 | 96204.723 | 90.63 |
| ^1B1 | 3 | 0.5306563 | 14.43989 | 116465.598 | 90.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1308046 | 3.55937 | 28708.292 | 99.49 |
| ^3B1 | 2 | 0.4296528 | 11.69145 | 94297.885 | 98.90 |
| ^3B1 | 3 | 0.5036842 | 13.70594 | 110545.901 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2367386 | 6.44198 | 51958.111 | 94.72 |
| ^1B2 | 2 | 0.4383410 | 11.92786 | 96204.723 | 90.63 |
| ^1B2 | 3 | 0.5306563 | 14.43989 | 116465.598 | 90.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1308046 | 3.55937 | 28708.292 | 99.49 |
| ^3B2 | 2 | 0.4296528 | 11.69145 | 94297.885 | 98.90 |
| ^3B2 | 3 | 0.5036842 | 13.70594 | 110545.901 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4050845 | 11.02291 | 88905.764 | 62.86 |
| ^1A2 | 2 | 0.4207429 | 11.44900 | 92342.392 | 93.54 |
| ^1A2 | 3 | 0.4520509 | 12.30093 | 99213.708 | 37.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3994719 | 10.87018 | 87673.954 | 80.45 |
| ^3A2 | 2 | 0.4081414 | 11.10609 | 89576.693 | 97.92 |
| ^3A2 | 3 | 0.4445400 | 12.09655 | 97565.261 | 73.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1283444392
2 ^1A1 -124.0854996776
3 ^1A1 -124.0808794023
1 ^3A1 -124.1698898830
2 ^3A1 -124.1187130346
3 ^3A1 -124.0965907647
1 ^1B1 -124.2538466392
2 ^1B1 -124.0522442379
3 ^1B1 -123.9599288992
1 ^3B1 -124.3597806089
2 ^3B1 -124.0609324293
3 ^3B1 -123.9869010239
1 ^1B2 -124.2538466392
2 ^1B2 -124.0522442379
3 ^1B2 -123.9599288992
1 ^3B2 -124.3597806089
2 ^3B2 -124.0609324293
3 ^3B2 -123.9869010239
1 ^1A2 -124.0855007405
2 ^1A2 -124.0698423133
3 ^1A2 -124.0385342919
1 ^3A2 -124.0911132799
2 ^3A2 -124.0824437635
3 ^3A2 -124.0460451705
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.4905852126
Total CC3 energy: -124.5032801398
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3547467 | 9.65315 | 77857.896 | 93.94 |
| ^1A1 | 2 | 0.3885202 | 10.57217 | 85270.323 | 48.93 |
| ^1A1 | 3 | 0.4033412 | 10.97547 | 88523.163 | 84.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3145264 | 8.55870 | 69030.556 | 98.73 |
| ^3A1 | 2 | 0.3695008 | 10.05463 | 81096.056 | 99.01 |
| ^3A1 | 3 | 0.3911065 | 10.64255 | 85837.946 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2348874 | 6.39161 | 51551.818 | 94.03 |
| ^1B1 | 2 | 0.4336512 | 11.80025 | 95175.440 | 88.49 |
| ^1B1 | 3 | 0.5164304 | 14.05279 | 113343.378 | 78.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1314706 | 3.57750 | 28854.452 | 99.39 |
| ^3B1 | 2 | 0.4255377 | 11.57947 | 93394.730 | 98.59 |
| ^3B1 | 3 | 0.4920547 | 13.38949 | 107993.514 | 91.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2348874 | 6.39161 | 51551.818 | 94.03 |
| ^1B2 | 2 | 0.4336512 | 11.80025 | 95175.440 | 88.49 |
| ^1B2 | 3 | 0.5164304 | 14.05279 | 113343.378 | 78.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1314706 | 3.57750 | 28854.452 | 99.39 |
| ^3B2 | 2 | 0.4255377 | 11.57947 | 93394.730 | 98.59 |
| ^3B2 | 3 | 0.4920547 | 13.38949 | 107993.514 | 91.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3885198 | 10.57216 | 85270.242 | 38.24 |
| ^1A2 | 2 | 0.4141611 | 11.26990 | 90897.846 | 89.76 |
| ^1A2 | 3 | 0.4306019 | 11.71727 | 94506.183 | 57.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3760064 | 10.23165 | 82523.865 | 49.62 |
| ^3A2 | 2 | 0.4034511 | 10.97846 | 88547.291 | 96.69 |
| ^3A2 | 3 | 0.4239017 | 11.53495 | 93035.661 | 89.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1485334582
2 ^1A1 -124.1147599568
3 ^1A1 -124.0999389300
1 ^3A1 -124.1887537824
2 ^3A1 -124.1337793162
3 ^3A1 -124.1121736786
1 ^1B1 -124.2683927702
2 ^1B1 -124.0696289250
3 ^1B1 -123.9868497051
1 ^3B1 -124.3718095798
2 ^3B1 -124.0777424354
3 ^3B1 -124.0112254801
1 ^1B2 -124.2683927702
2 ^1B2 -124.0696289250
3 ^1B2 -123.9868497051
1 ^3B2 -124.3718095798
2 ^3B2 -124.0777424354
3 ^3B2 -124.0112254801
1 ^1A2 -124.1147603249
2 ^1A2 -124.0891190764
3 ^1A2 -124.0726782820
1 ^3A2 -124.1272737407
2 ^3A2 -124.0998289919
3 ^3A2 -124.0793784747
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 13248.231 1368.066
Date and time (Linux) : Wed Oct 9 16:46:59 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 40 minutes 49 seconds
Total wall time used in DALTON: 22 minutes 48 seconds
Date and time (Linux) : Wed Oct 9 16:46:59 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink