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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:41:45 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.81443362 Isotope 1
6 : 0.00000000 0.00000000 -1.08556638 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0855663788
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.930962 0.000000 1.000000 0.000000
IC 6.930962 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72916.15 MHz ( 2.432221 cm-1)
@ Nuclear repulsion energy : 25.263157894737 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00207070 0.00526319 0.01755610
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.62 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.688874 -11.358512 -1.630637 -0.790807 -0.431393
-0.104678
Huckel EWMO eigenvalues for symmetry : 2
-0.743665 -0.279435
Huckel EWMO eigenvalues for symmetry : 3
-0.743665 -0.279435
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:45 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.20 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.357136015 2.88D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.002472
@ MULPOP C 0.28; O -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.728528410 7.00D-01 -3.71D-01 5 1 1 0
Virial theorem: -V/T = 1.986325
@ MULPOP C -0.01; O 0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.747100539 1.56D-01 -1.86D-02 5 1 1 0
Virial theorem: -V/T = 1.994326
@ MULPOP C -0.10; O 0.10;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.748693130 7.90D-02 -1.59D-03 5 1 1 0
Virial theorem: -V/T = 1.992917
@ MULPOP C -0.08; O 0.08;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.748968484 1.62D-02 -2.75D-04 5 1 1 0
Virial theorem: -V/T = 1.993649
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 6 -112.748985894 2.09D-03 -1.74D-05 5 1 1 0
Virial theorem: -V/T = 1.993557
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 7 -112.748986240 1.66D-04 -3.46D-07 5 1 1 0
Virial theorem: -V/T = 1.993568
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 8 -112.748986243 2.91D-05 -2.50D-09 5 1 1 0
Virial theorem: -V/T = 1.993569
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 9 -112.748986243 3.94D-06 -7.14D-11 5 1 1 0
Virial theorem: -V/T = 1.993569
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 10 -112.748986243 6.93D-07 -1.79D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.748986242637 6.93D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.65766500 -11.30461344 -1.60935138 -0.81494184 -0.53677378
0.26394624 0.33600983 0.64929396 0.82092606 0.92762925
1.07777883 1.25102452 1.70849358 1.80293788 2.30881214
2.76816820 2.98279201 3.20854506 3.27782578 3.47727467
4.02099783 5.24573258 5.71958726 6.12944282 6.75896070
2 B1 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314
1.87244692 2.24523324 2.92536272 3.30402539 3.40949666
3.87957566 4.39982627 5.53292555 6.94940923 7.22047959
7.74540012
3 B2 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314
1.87244692 2.24523324 2.92536272 3.30402539 3.40949666
3.87957566 4.39982627 5.53292555 6.94940923 7.22047959
7.74540012
4 A2 0.82092606 1.80293788 3.20854506 3.27782578 6.12944282
6.75896070
E(LUMO) : 0.18153082 au (symmetry 3)
- E(HOMO) : -0.53677378 au (symmetry 1)
------------------------------------------
gap : 0.71830460 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.367 0.074
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.748986242637
@ Nuclear repulsion: 25.263157894737
@ Electronic energy: -138.012144137374
@ Final gradient norm: 0.000000693398
Date and time (Linux) : Wed Oct 9 14:41:45 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0006 0.9982 -0.0399 0.0131 0.0109 -0.1182 -0.0019
2 C :s 0.0023 -0.0008 0.4311 -0.4521 0.6582 -0.2743 0.3376
3 C :s 0.0004 0.0060 -0.0055 -0.0056 -0.0131 0.3442 0.7928
4 C :s 0.0008 -0.0040 -0.1279 0.1659 0.2460 -3.6301 -2.5153
5 C :pz 0.0013 0.0124 0.4284 -0.2809 -0.7211 -0.1064 -0.2566
6 C :pz 0.0003 -0.0059 -0.0925 0.0508 0.0901 -0.4147 -0.3285
7 C :pz 0.0004 -0.0037 -0.1343 0.1187 0.1333 -1.7198 1.4633
8 C :dxx -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073
9 C :dyy -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073
10 C :dzz -0.0001 0.0019 0.0211 -0.0133 -0.0128 0.0365 0.0656
11 C :dxx 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124
12 C :dyy 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124
13 C :dzz 0.0001 0.0021 0.0139 -0.0107 -0.0133 0.1256 0.7041
14 C :fxxz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230
15 C :fyyz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230
16 C :fzzz -0.0001 0.0006 0.0055 -0.0026 -0.0034 -0.0090 0.0253
17 O :s 0.9952 -0.0026 -0.0282 0.0140 0.0060 0.0224 0.0205
18 O :s -0.0147 -0.0038 0.7588 0.4984 -0.0983 0.3437 -0.0273
19 O :s 0.0068 0.0004 -0.0098 0.0094 0.0029 -0.2060 0.0733
20 O :s -0.0038 -0.0004 -0.1407 0.1225 -0.0278 3.4465 -1.4810
21 O :pz -0.0051 -0.0040 -0.3237 0.8286 0.2980 0.0773 0.1132
22 O :pz 0.0045 0.0062 0.0966 -0.0911 -0.0501 -0.1137 -0.1487
23 O :pz 0.0027 0.0020 0.1021 -0.0976 -0.0197 -0.5795 0.3061
24 O :dxx 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067
25 O :dyy 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067
26 O :dzz 0.0015 0.0005 0.0089 -0.0068 -0.0038 -0.0189 0.0011
27 O :dxx 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499
28 O :dyy 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499
29 O :dzz 0.0021 -0.0012 0.0006 0.0014 0.0011 -0.1194 0.1041
Orbital 8 9 10 11 12 13 14
1 C :s -0.2918 -0.0000 -0.1185 0.2626 0.4147 -0.0444 0.0000
2 C :s -1.1824 -0.0000 -0.3507 1.0388 2.4965 -0.6046 0.0000
3 C :s -0.6542 0.0000 0.4470 0.6435 -1.9181 0.4409 0.0000
4 C :s 1.3240 -0.0000 -2.1328 2.1709 2.2005 0.0707 0.0000
5 C :pz -0.0116 0.0000 0.1656 0.1532 -0.2934 -1.7596 -0.0000
6 C :pz -1.0826 -0.0000 0.6245 0.9414 -1.1201 1.5116 0.0000
7 C :pz 0.2721 -0.0000 -1.4600 1.8112 -0.5157 0.1419 0.0000
8 C :dxx -0.0483 -0.0149 0.0625 0.0472 -0.2321 -0.0209 0.0194
9 C :dyy -0.0483 0.0149 0.0625 0.0472 -0.2321 -0.0209 -0.0194
10 C :dzz -0.0730 -0.0000 0.0336 0.1390 -0.2669 0.2259 0.0000
11 C :dxx -0.4037 0.4917 0.6512 0.4985 -1.4019 0.4911 -0.2465
12 C :dyy -0.4037 -0.4917 0.6512 0.4985 -1.4019 0.4911 0.2465
13 C :dzz -0.5168 -0.0000 -0.4668 0.4001 -1.9627 -0.6218 0.0000
14 C :fxxz 0.0446 0.0132 -0.0413 -0.0678 0.0202 -0.1539 0.0458
15 C :fyyz 0.0446 -0.0132 -0.0413 -0.0678 0.0202 -0.1539 -0.0458
16 C :fzzz 0.0660 0.0000 -0.1109 -0.0123 -0.0061 -0.1424 -0.0000
17 O :s -0.0400 -0.0000 0.0703 0.1780 0.0760 0.1860 0.0000
18 O :s 0.0490 0.0000 -0.0851 0.9267 0.2217 0.9542 0.0000
19 O :s 0.2346 0.0000 -0.0549 1.2774 0.0908 0.6127 -0.0000
20 O :s 0.5886 0.0000 2.2581 -10.9543 2.6770 -2.2680 -0.0000
21 O :pz 0.1999 -0.0000 0.3878 0.2559 0.1848 -0.4820 0.0000
22 O :pz 0.7177 -0.0000 -0.3795 -0.2131 -0.3906 -0.8533 0.0000
23 O :pz -2.3738 -0.0000 0.2885 2.3150 -1.2588 1.4883 0.0000
24 O :dxx 0.0345 0.0068 -0.0140 0.1062 -0.0016 0.0546 -0.0053
25 O :dyy 0.0345 -0.0068 -0.0140 0.1062 -0.0016 0.0546 0.0053
26 O :dzz 0.0106 -0.0000 -0.0025 0.1071 0.0195 0.0243 -0.0000
27 O :dxx 0.1709 0.0365 -0.0656 0.9757 0.0551 0.6037 0.5151
28 O :dyy 0.1709 -0.0365 -0.0656 0.9757 0.0551 0.6037 -0.5151
29 O :dzz 0.2514 -0.0000 -0.0564 1.0291 0.1733 0.0415 0.0000
30 O :fxxz -0.0424 0.0017 -0.0003 0.0156 0.0247 0.0217 -0.0013
31 O :fyyz -0.0424 -0.0017 -0.0003 0.0156 0.0247 0.0217 0.0013
32 O :fzzz -0.0637 -0.0000 0.0225 0.0377 0.0082 0.0841 -0.0000
Orbital 15
1 C :s -0.5361
2 C :s -2.2714
3 C :s -1.9460
4 C :s 0.6066
5 C :pz 1.3194
6 C :pz -6.1155
7 C :pz -1.0580
8 C :dxx -0.2181
9 C :dyy -0.2181
10 C :dzz -0.2599
11 C :dxx -0.6352
12 C :dyy -0.6352
13 C :dzz -1.6806
14 C :fxxz 0.1741
15 C :fyyz 0.1741
16 C :fzzz 0.2282
17 O :s 0.0126
18 O :s -0.0934
19 O :s 0.2675
20 O :s 6.3256
21 O :pz -1.1679
22 O :pz 0.4466
23 O :pz -2.6938
24 O :dxx 0.0209
25 O :dyy 0.0209
26 O :dzz 0.0335
27 O :dxx 0.0212
28 O :dyy 0.0212
29 O :dzz 0.9339
30 O :fxxz -0.0553
31 O :fyyz -0.0553
32 O :fzzz -0.1536
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073
2 C :px -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284
3 C :px -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648
4 C :dxz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681
5 C :dxz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228
6 C :fxxx -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
7 C :fxyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
8 C :fxzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312
9 O :px 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704
10 O :px -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178
11 O :px -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559
12 O :dxz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000
13 O :dxz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193
14 O :fxxx 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
15 O :fxyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
16 O :fxzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687
Orbital 8 9 10 11
1 C :px -0.0000 0.0458 0.0515 -1.0956
2 C :px 0.0000 -0.3895 -1.0037 6.6694
3 C :px 0.0000 0.2182 -0.2855 -0.4531
4 C :dxz 0.0000 -0.7898 -0.1768 -0.1334
5 C :dxz 0.0000 1.0080 -0.3155 0.1297
6 C :fxxx -0.2024 0.0140 0.2480 -0.9502
7 C :fxyy 0.6073 0.0140 0.2480 -0.9502
8 C :fxzz -0.0000 0.6136 -0.4203 -0.9334
9 O :px -0.0000 1.4190 3.1717 0.9882
10 O :px 0.0000 -2.6812 -4.4217 -1.4241
11 O :px -0.0000 -0.6139 0.0048 -0.2067
12 O :dxz 0.0000 0.0466 0.0229 0.0234
13 O :dxz 0.0000 0.1316 -0.3687 -0.1290
14 O :fxxx -0.0106 0.1665 0.3248 0.0954
15 O :fxyy 0.0319 0.1665 0.3248 0.0954
16 O :fxzz 0.0000 0.0533 0.4467 0.0912
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073
2 C :py -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284
3 C :py -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648
4 C :dyz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681
5 C :dyz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228
6 C :fxxy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
7 C :fyyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
8 C :fyzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312
9 O :py 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704
10 O :py -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178
11 O :py -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559
12 O :dyz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000
13 O :dyz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193
14 O :fxxy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
15 O :fyyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
16 O :fyzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687
Orbital 8 9 10 11
1 C :py -0.0000 0.0458 0.0515 -1.0956
2 C :py 0.0000 -0.3895 -1.0037 6.6694
3 C :py 0.0000 0.2182 -0.2855 -0.4531
4 C :dyz 0.0000 -0.7898 -0.1768 -0.1334
5 C :dyz -0.0000 1.0080 -0.3155 0.1297
6 C :fxxy 0.6073 0.0140 0.2480 -0.9502
7 C :fyyy -0.2024 0.0140 0.2480 -0.9502
8 C :fyzz -0.0000 0.6136 -0.4203 -0.9334
9 O :py -0.0000 1.4190 3.1717 0.9882
10 O :py 0.0000 -2.6812 -4.4217 -1.4241
11 O :py -0.0000 -0.6139 0.0048 -0.2067
12 O :dyz 0.0000 0.0466 0.0229 0.0234
13 O :dyz 0.0000 0.1316 -0.3687 -0.1290
14 O :fxxy 0.0319 0.1665 0.3248 0.0954
15 O :fyyy -0.0106 0.1665 0.3248 0.0954
16 O :fyzz 0.0000 0.0533 0.4467 0.0912
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0299 0.0387 -0.9434 0.6721 0.3024 -0.0659
2 C :dxy 0.9835 -0.4929 0.3526 -0.5254 0.0598 -0.1954
3 C :fxyz 0.0265 0.0915 -0.6035 -0.9299 0.5154 -0.2384
4 O :dxy 0.0136 -0.0106 -0.0317 -0.0049 -0.3342 -1.1304
5 O :dxy 0.0731 1.0303 0.3966 0.5162 -0.1372 0.7629
6 O :fxyz 0.0034 -0.0027 0.0915 -0.0261 1.0640 -0.3780
Total CPU time used in SIRIUS : 0.41 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 14:41:45 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.1183730072395264
Iter. 1: Coupled cluster CC2 energy : -113.1181572556627088
Iter. 2: Coupled cluster CC2 energy : -113.1222492771274659
Iter. 3: Coupled cluster CC2 energy : -113.1231787470981658
Iter. 4: Coupled cluster CC2 energy : -113.1230500823048430
Iter. 5: Coupled cluster CC2 energy : -113.1230386276208435
Iter. 6: Coupled cluster CC2 energy : -113.1230431222384141
Iter. 7: Coupled cluster CC2 energy : -113.1230431801146210
Iter. 8: Coupled cluster CC2 energy : -113.1230430654421184
Iter. 9: Coupled cluster CC2 energy : -113.1230430677845362
CC2 energy converged to within 0.10D-07 is -113.123043067785
Final 2-norm of the CC vector function: 7.63645180D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7489862426
Total MP2 energy: -113.1183730072
Total CC2 energy: -113.1230430678
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4930772790 13.4173152835
2 0.5078331184 13.8188420993
3 0.5783978367 15.7390057599
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.629965788803972
@@ 1 2 -112.615209949383740
@@ 1 3 -112.544645231112341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1302 %
Double Excitation Contribution : 2.8698 %
||T1||/||T2|| : 5.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.662084 |
| 2 2 | 2 1 | 137 | | 0.200480 |
| 3 3 | 1 1 | 151 | | 0.662084 |
| 3 3 | 2 1 | 152 | | -0.200481 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.051287 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.051285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1566 %
Double Excitation Contribution : 3.8434 %
||T1||/||T2|| : 5.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.952457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.059101 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.064417 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.052788 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061982 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.052788 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1109 %
Double Excitation Contribution : 2.8891 %
||T1||/||T2|| : 5.7977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.907285 |
| 2 2 | 1 1 | 136 | | 0.217928 |
| 3 3 | 1 1 | 151 | | 0.217925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.073830 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.042103 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.042104 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.037934 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.037935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033994
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4190666303 11.4033830858
2 0.4524894154 12.3128633333
3 0.4785085355 13.0208796061
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.703976437515180
@@ 1 2 -112.670553652386744
@@ 1 3 -112.644534532326304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2507 %
Double Excitation Contribution (+/-): 0.3276 % / 0.4217 %
||T1||/||T2|| : 11.5091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.648967 |
| 2 2 | 2 1 | 137 | | -0.228373 |
| 3 3 | 1 1 | 151 | | 0.648986 |
| 3 3 | 2 1 | 152 | | -0.228383 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.033014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1588 %
Double Excitation Contribution (+/-): 0.1967 % / 0.6446 %
||T1||/||T2|| : 10.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.658562 |
| 2 2 | 2 1 | 137 | | 0.217992 |
| 3 3 | 1 1 | 151 | | 0.658541 |
| 3 3 | 2 1 | 152 | | -0.217981 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.039428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0025 %
Double Excitation Contribution (+/-): 0.2838 % / 0.7137 %
||T1||/||T2|| : 9.9625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.949697 |
| 1 1 | 2 5 | 110 | | 0.243891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026231 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.022876 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.023053 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028111 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.023053 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019975
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3697198837 10.0605898060
2 0.5670003186 15.4288635154
3 0.6119716953 16.6525969261
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.753323184064769
@@ 2 2 -112.556042749226975
@@ 2 3 -112.511071372495124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4797 %
Double Excitation Contribution : 3.5203 %
||T1||/||T2|| : 5.2352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936569 |
| 2 1 | 2 5 | 62 | | -0.207785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.043578 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043089 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.043656 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049224 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.058299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution : 5.8360 %
||T1||/||T2|| : 4.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.904384 |
| 2 1 | 2 4 | 47 | | 0.227659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100326 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.084546 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.058566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8717 %
Double Excitation Contribution : 3.1283 %
||T1||/||T2|| : 5.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.943434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043486 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076414 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043160 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040518 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.038502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778105106 7.5596085409
2 0.5159995682 14.0410625023
3 0.5876520742 15.9908263725
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.845232557205080
@@ 2 2 -112.607043499590674
@@ 2 3 -112.535390993596323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3733 %
Double Excitation Contribution (+/-): 0.1598 % / 0.4669 %
||T1||/||T2|| : 12.5922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934068 |
| 2 1 | 2 5 | 62 | | -0.319927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016825 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3736 %
Double Excitation Contribution (+/-): 0.4802 % / 1.1462 %
||T1||/||T2|| : 7.7773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.930985 |
| 2 1 | 2 4 | 47 | | 0.299945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037776 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.035793 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.043808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1651 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6190 %
||T1||/||T2|| : 10.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.312448 |
| 2 1 | 2 5 | 62 | | 0.920648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.020359 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023010 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | 0.020734 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.025435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018275
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3697198837 10.0605898060
2 0.5670003186 15.4288635154
3 0.6119716953 16.6525969261
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.753323184064769
@@ 3 2 -112.556042749226989
@@ 3 3 -112.511071372495124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4797 %
Double Excitation Contribution : 3.5203 %
||T1||/||T2|| : 5.2352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936569 |
| 3 1 | 2 5 | 62 | | -0.207785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.043578 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043089 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.058299 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049224 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.043656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution : 5.8360 %
||T1||/||T2|| : 4.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.904384 |
| 3 1 | 2 4 | 47 | | 0.227659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.084546 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100326 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.058566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8717 %
Double Excitation Contribution : 3.1283 %
||T1||/||T2|| : 5.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.943434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043486 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076414 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043160 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040518 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.038502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778105106 7.5596085409
2 0.5159995682 14.0410625023
3 0.5876520742 15.9908263725
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.845232557205080
@@ 3 2 -112.607043499590674
@@ 3 3 -112.535390993596323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3733 %
Double Excitation Contribution (+/-): 0.1598 % / 0.4669 %
||T1||/||T2|| : 12.5922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934068 |
| 3 1 | 2 5 | 62 | | -0.319927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016825 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3736 %
Double Excitation Contribution (+/-): 0.4802 % / 1.1462 %
||T1||/||T2|| : 7.7773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.930985 |
| 3 1 | 2 4 | 47 | | 0.299945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.043808 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037776 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.035793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1651 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6190 %
||T1||/||T2|| : 10.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.312448 |
| 3 1 | 2 5 | 62 | | 0.920648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.020734 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025435 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.020359 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018275
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4819201230 13.1137136259
2 0.4930775195 13.4173218272
3 0.7715037814 20.9936858162
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.641122944769180
@@ 4 2 -112.629965548328784
@@ 4 3 -112.351539286345798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9498 %
Double Excitation Contribution : 3.0502 %
||T1||/||T2|| : 5.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.657813 |
| 2 3 | 2 1 | 47 | | 0.206902 |
| 3 2 | 1 1 | 31 | | 0.657841 |
| 3 2 | 2 1 | 32 | | -0.206910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.045460 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.045459 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.045459 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.045460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4387 %
Double Excitation Contribution : 3.5613 %
||T1||/||T2|| : 5.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.659726 |
| 2 3 | 2 1 | 47 | | -0.199770 |
| 3 2 | 1 1 | 31 | | 0.659719 |
| 3 2 | 2 1 | 32 | | -0.199767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.048460 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048460 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.053752 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.053752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196406
Printed all double excitations greater than 0.037743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.660061 |
| 3 2 | 2 1 | 32 | | 0.660101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.062328 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.062331 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.058915 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.058912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4524894263 12.3128636289
2 0.4809701249 13.0878628620
3 0.7650073399 20.8169086503
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.670553641524506
@@ 4 2 -112.642072942891915
@@ 4 3 -112.358035727853434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1588 %
Double Excitation Contribution (+/-): 0.1967 % / 0.6446 %
||T1||/||T2|| : 10.8571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.658558 |
| 2 3 | 2 1 | 47 | | -0.217988 |
| 3 2 | 1 1 | 31 | | 0.658544 |
| 3 2 | 2 1 | 32 | | -0.217987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.018401 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.018402 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.021024 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9433 %
Double Excitation Contribution (+/-): 0.2285 % / 0.8282 %
||T1||/||T2|| : 9.6764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664764 |
| 2 3 | 2 1 | 47 | | -0.208023 |
| 3 2 | 1 1 | 31 | | -0.664755 |
| 3 2 | 2 1 | 32 | | 0.208021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.025607 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.025607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6077 %
Double Excitation Contribution (+/-): 0.3446 % / 1.0477 %
||T1||/||T2|| : 8.4158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.213031 |
| 2 3 | 2 1 | 47 | | 0.666265 |
| 3 2 | 1 1 | 31 | | 0.213084 |
| 3 2 | 2 1 | 32 | | 0.666436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.029634 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.029643 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.027887 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.027877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023599
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1230430677845362
Iter. 1: Coupled cluster CCSD energy : -113.1183136057275362
Iter. 2: Coupled cluster CCSD energy : -113.1250938358345195
Iter. 3: Coupled cluster CCSD energy : -113.1259430245745534
Iter. 4: Coupled cluster CCSD energy : -113.1259353972196209
Iter. 5: Coupled cluster CCSD energy : -113.1259592156848015
Iter. 6: Coupled cluster CCSD energy : -113.1259533317334842
Iter. 7: Coupled cluster CCSD energy : -113.1259522939181892
Iter. 8: Coupled cluster CCSD energy : -113.1259519862154406
Iter. 9: Coupled cluster CCSD energy : -113.1259518343858730
Iter. 10: Coupled cluster CCSD energy : -113.1259518080154578
Iter. 11: Coupled cluster CCSD energy : -113.1259517913884309
Iter. 12: Coupled cluster CCSD energy : -113.1259517910471430
CCSD energy converged to within 0.10D-07 is -113.125951791047
Final 2-norm of the CC vector function: 5.25619792D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.1230430678
Total CCSD energy: -113.1259517910
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4792132257 13.0400552031
2 0.5063941698 13.7796863166
3 0.5737688474 15.6130445552
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.646738565342829
@@ 1 2 -112.619557621230499
@@ 1 3 -112.552182943612650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9808 %
Double Excitation Contribution : 5.0192 %
||T1||/||T2|| : 4.3501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.651258 |
| 2 2 | 2 1 | 137 | | 0.208059 |
| 3 3 | 1 1 | 151 | | 0.651258 |
| 3 3 | 2 1 | 152 | | -0.208059 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.064819 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.045038 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.064819 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.045038 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.050173 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.050174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2508 %
Double Excitation Contribution : 5.7492 %
||T1||/||T2|| : 4.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.943410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.063533 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.075862 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.051061 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.064797 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.076556 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.064797 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.076556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9417 %
Double Excitation Contribution : 5.0583 %
||T1||/||T2|| : 4.3324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.904739 |
| 2 2 | 1 1 | 136 | | 0.195573 |
| 3 3 | 1 1 | 151 | | 0.195573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.096336 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.047402 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.047402 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.068845 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.068845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044981
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4089566655 11.1282769497
2 0.4438838615 12.0786943001
3 0.4780578502 13.0086158357
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.716995125563741
@@ 1 2 -112.682067929539471
@@ 1 3 -112.647893940871114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1009 %
Double Excitation Contribution (+/-): 0.3452 % / 0.5539 %
||T1||/||T2|| : 10.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.647207 |
| 2 2 | 2 1 | 137 | | -0.230815 |
| 3 3 | 1 1 | 151 | | 0.647207 |
| 3 3 | 2 1 | 152 | | -0.230815 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.033975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9622 %
Double Excitation Contribution (+/-): 0.1620 % / 0.8758 %
||T1||/||T2|| : 9.7652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.656005 |
| 2 2 | 2 1 | 137 | | 0.221937 |
| 3 3 | 1 1 | 151 | | 0.656005 |
| 3 3 | 2 1 | 152 | | -0.221937 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.044552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6214 %
Double Excitation Contribution (+/-): 0.2497 % / 1.1289 %
||T1||/||T2|| : 8.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.952341 |
| 1 1 | 2 5 | 110 | | 0.226860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030637 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.027196 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.030520 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.035869 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.030520 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.035869 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.023992 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.023992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666465030 9.9769588620
2 0.5670985355 15.4315361355
3 0.6100258441 16.5996476215
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.759305288059295
@@ 2 2 -112.558853255507785
@@ 2 3 -112.515925946959840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6805 %
Double Excitation Contribution : 5.3195 %
||T1||/||T2|| : 4.2189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.930088 |
| 2 1 | 2 5 | 62 | | -0.206313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.047272 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.052433 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053863 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062214 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8294 %
Double Excitation Contribution : 8.1706 %
||T1||/||T2|| : 3.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.884042 |
| 2 1 | 2 4 | 47 | | 0.236455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101367 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.073495 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.060973 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.110940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0733 %
Double Excitation Contribution : 4.9267 %
||T1||/||T2|| : 4.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.206457 |
| 2 1 | 2 5 | 62 | | 0.927704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.115083 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.052842 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057023 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048849 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.045316 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2768585030 7.5337030969
2 0.5176739748 14.0866254241
3 0.5843003457 15.8996212016
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.849093288048749
@@ 2 2 -112.608277816234562
@@ 2 3 -112.541651445320895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1191 %
Double Excitation Contribution (+/-): 0.1449 % / 0.7360 %
||T1||/||T2|| : 10.6076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.931985 |
| 2 1 | 2 5 | 62 | | -0.321864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021457 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022359 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.030224 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019036 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.021000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3071 %
Double Excitation Contribution (+/-): 0.3407 % / 1.3522 %
||T1||/||T2|| : 7.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.926187 |
| 2 1 | 2 4 | 47 | | 0.308432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.035507 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.028694 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6549 %
Double Excitation Contribution (+/-): 0.2019 % / 1.1432 %
||T1||/||T2|| : 8.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.313208 |
| 2 1 | 2 5 | 62 | | 0.924190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024568 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.027891 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032805 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.025217 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.047512 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.023693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666465030 9.9769588620
2 0.5670985355 15.4315361355
3 0.6100258441 16.5996476215
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.759305288059295
@@ 3 2 -112.558853255507785
@@ 3 3 -112.515925946959825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6805 %
Double Excitation Contribution : 5.3195 %
||T1||/||T2|| : 4.2189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.930088 |
| 3 1 | 2 5 | 62 | | -0.206313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.047272 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.052433 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090811 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062214 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.053863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8294 %
Double Excitation Contribution : 8.1706 %
||T1||/||T2|| : 3.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.884042 |
| 3 1 | 2 4 | 47 | | 0.236455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.073495 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101367 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.110940 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.060973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0733 %
Double Excitation Contribution : 4.9267 %
||T1||/||T2|| : 4.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.206457 |
| 3 1 | 2 5 | 62 | | 0.927704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.115083 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.052842 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057023 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.045316 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048849 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2768585030 7.5337030969
2 0.5176739748 14.0866254241
3 0.5843003457 15.8996212016
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.849093288048749
@@ 3 2 -112.608277816234562
@@ 3 3 -112.541651445320880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1191 %
Double Excitation Contribution (+/-): 0.1449 % / 0.7360 %
||T1||/||T2|| : 10.6076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.931985 |
| 3 1 | 2 5 | 62 | | -0.321864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021457 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022359 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019036 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.030224 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.021000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3071 %
Double Excitation Contribution (+/-): 0.3407 % / 1.3522 %
||T1||/||T2|| : 7.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.926187 |
| 3 1 | 2 4 | 47 | | 0.308432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042501 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.035507 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.028694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6549 %
Double Excitation Contribution (+/-): 0.2019 % / 1.1432 %
||T1||/||T2|| : 8.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.313208 |
| 3 1 | 2 5 | 62 | | 0.924190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.047512 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.027891 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032805 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.025217 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024568 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.023693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4738676944 12.8945958971
2 0.4792126323 13.0400390564
3 0.7639942067 20.7893398932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.652084096644685
@@ 4 2 -112.646739158723420
@@ 4 3 -112.361957584328991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8233 %
Double Excitation Contribution : 4.1767 %
||T1||/||T2|| : 4.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.651556 |
| 2 3 | 2 1 | 47 | | 0.212203 |
| 3 2 | 1 1 | 31 | | 0.651555 |
| 3 2 | 2 1 | 32 | | -0.212203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.053916 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.053916 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.053916 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.053916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5716 %
Double Excitation Contribution : 6.4284 %
||T1||/||T2|| : 3.8152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.646410 |
| 2 3 | 2 1 | 47 | | -0.206508 |
| 3 2 | 1 1 | 31 | | 0.646410 |
| 3 2 | 2 1 | 32 | | -0.206508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.099612 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.059874 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.059874 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068809 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.068809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193465
Printed all double excitations greater than 0.050709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2286 %
Double Excitation Contribution : 6.7714 %
||T1||/||T2|| : 3.7105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.206888 |
| 2 3 | 2 1 | 47 | | 0.647802 |
| 3 2 | 1 1 | 31 | | 0.206889 |
| 3 2 | 2 1 | 32 | | 0.647807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.053721 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.067131 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.067132 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.058073 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.058072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193110
Printed all double excitations greater than 0.052044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4438839159 12.0786957802
2 0.4673342885 12.7168128780
3 0.7575194911 20.6131539198
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.682067875146458
@@ 4 2 -112.658617502578863
@@ 4 3 -112.368432299911987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9622 %
Double Excitation Contribution (+/-): 0.1620 % / 0.8758 %
||T1||/||T2|| : 9.7651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656002 |
| 2 3 | 2 1 | 47 | | -0.221944 |
| 3 2 | 1 1 | 31 | | 0.656002 |
| 3 2 | 2 1 | 32 | | -0.221944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.025546 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.025546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2760 %
Double Excitation Contribution (+/-): 0.1834 % / 1.5406 %
||T1||/||T2|| : 7.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.659841 |
| 2 3 | 2 1 | 47 | | -0.214027 |
| 3 2 | 1 1 | 31 | | -0.659840 |
| 3 2 | 2 1 | 32 | | 0.214026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.051345 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033013 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.2515 % / 1.6927 %
||T1||/||T2|| : 7.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.218134 |
| 2 3 | 2 1 | 47 | | 0.662268 |
| 3 2 | 1 1 | 31 | | 0.218169 |
| 3 2 | 2 1 | 32 | | 0.662385 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.032488 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.032487 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.029142 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.032284 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.032290 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.029137 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.029539 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.029534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1259517910471430
Iter. 1: Coupled cluster CC3 energy : -113.1409329247605200
Iter. 2: Coupled cluster CC3 energy : -113.1403711815183897
Iter. 3: Coupled cluster CC3 energy : -113.1407973328007870
Iter. 4: Coupled cluster CC3 energy : -113.1408965950497247
Iter. 5: Coupled cluster CC3 energy : -113.1408855281958665
Iter. 6: Coupled cluster CC3 energy : -113.1408874846361243
Iter. 7: Coupled cluster CC3 energy : -113.1408878585287709
Iter. 8: Coupled cluster CC3 energy : -113.1408878573936647
CC3 energy converged to within 0.10D-07 is -113.140887857394
Final 2-norm of the CC vector function: 2.26832596D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.1259517910
Total CC3 energy: -113.1408878574
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.573769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4769954264 12.9797058132
2 0.4998432122 13.6014256922
3 0.5688413764 15.4789612478
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.663892431030362
@@ 1 2 -112.641044645183513
@@ 1 3 -112.572046480992555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7986 %
Double Excitation Contribution : 6.2014 %
||T1||/||T2|| : 3.8891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.647795 |
| 2 2 | 2 1 | 137 | | 0.204096 |
| 3 3 | 1 1 | 151 | | 0.647795 |
| 3 3 | 2 1 | 152 | | -0.204096 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072992 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072992 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063628 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.051015 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063628 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.051015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193699
Printed all double excitations greater than 0.049805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8569 %
Double Excitation Contribution : 7.1431 %
||T1||/||T2|| : 3.6055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073727 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082060 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.053565 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.074125 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.087289 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.074125 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.087289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7315 %
Double Excitation Contribution : 6.2685 %
||T1||/||T2|| : 3.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.907472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.102485 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.054836 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.054836 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.081178 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.081178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.193630
Printed all double excitations greater than 0.050074
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= 0.568841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477006 12.979987
2 0.499857 13.601805
3 0.568852 15.479252
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.572035787489980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8000 %
Double Excitation Contribution : 6.2000 %
||T1||/||T2|| : 3.8896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.647800 |
| 2 2 | 2 1 | 137 | | 0.204100 |
| 3 3 | 1 1 | 151 | | 0.647800 |
| 3 3 | 2 1 | 152 | | -0.204100 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072981 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072981 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063617 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.051009 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063617 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.051009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193701
Printed all double excitations greater than 0.049800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8570 %
Double Excitation Contribution : 7.1430 %
||T1||/||T2|| : 3.6055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073727 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082060 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.053565 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.074125 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.087289 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.074125 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.087289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7330 %
Double Excitation Contribution : 6.2670 %
||T1||/||T2|| : 3.8674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.907472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.102474 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.054826 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.054826 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.081168 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.081168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.193632
Printed all double excitations greater than 0.050068
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= 0.499857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477154 12.984026
2 0.500111 13.608717
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= 0.500111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477154 12.984018
2 0.500110 13.608698
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 -112.640777374427813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8344 %
Double Excitation Contribution : 6.1656 %
||T1||/||T2|| : 3.9012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.647912 |
| 2 2 | 2 1 | 137 | | 0.204188 |
| 3 3 | 1 1 | 151 | | 0.647912 |
| 3 3 | 2 1 | 152 | | -0.204188 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072737 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072737 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063195 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.050787 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063195 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193736
Printed all double excitations greater than 0.049661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8954 %
Double Excitation Contribution : 7.1046 %
||T1||/||T2|| : 3.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073393 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.081867 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.053513 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.073893 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.087016 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.073893 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.087016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192764
Printed all double excitations greater than 0.053309
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477200 12.985265
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.663688153026897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8436 %
Double Excitation Contribution : 6.1564 %
||T1||/||T2|| : 3.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.647944 |
| 2 2 | 2 1 | 137 | | 0.204207 |
| 3 3 | 1 1 | 151 | | 0.647944 |
| 3 3 | 2 1 | 152 | | -0.204207 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072664 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072664 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063094 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.050744 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063094 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.478058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107687420 11.1775860609
2 0.4445727697 12.0974404451
3 0.4718653372 12.8401089870
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.730119115360111
@@ 1 2 -112.696315087713046
@@ 1 3 -112.669022520154186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9249 %
Double Excitation Contribution (+/-): 0.4392 % / 0.6359 %
||T1||/||T2|| : 9.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.647685 |
| 2 2 | 2 1 | 137 | | -0.227964 |
| 3 3 | 1 1 | 151 | | 0.647685 |
| 3 3 | 2 1 | 152 | | -0.227964 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7495 %
Double Excitation Contribution (+/-): 0.1860 % / 1.0645 %
||T1||/||T2|| : 8.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.656108 |
| 2 2 | 2 1 | 137 | | 0.218990 |
| 3 3 | 1 1 | 151 | | 0.656108 |
| 3 3 | 2 1 | 152 | | -0.218990 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.052529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3023 %
Double Excitation Contribution (+/-): 0.3016 % / 1.3961 %
||T1||/||T2|| : 7.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.952361 |
| 1 1 | 2 5 | 110 | | 0.220874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033592 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028618 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.034577 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040512 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.034577 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040512 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.028512 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.028512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026059
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= 0.471865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410764 11.177447
2 0.444570 12.097354
3 0.471877 12.840429
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.669010748562400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9249 %
Double Excitation Contribution (+/-): 0.4392 % / 0.6359 %
||T1||/||T2|| : 9.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.647685 |
| 2 2 | 2 1 | 137 | | -0.227963 |
| 3 3 | 1 1 | 151 | | 0.647685 |
| 3 3 | 2 1 | 152 | | -0.227963 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7495 %
Double Excitation Contribution (+/-): 0.1860 % / 1.0645 %
||T1||/||T2|| : 8.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.656108 |
| 2 2 | 2 1 | 137 | | 0.218990 |
| 3 3 | 1 1 | 151 | | 0.656108 |
| 3 3 | 2 1 | 152 | | -0.218990 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.052529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3023 %
Double Excitation Contribution (+/-): 0.3016 % / 1.3961 %
||T1||/||T2|| : 7.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.952361 |
| 1 1 | 2 5 | 110 | | 0.220875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033592 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028618 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.034577 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040512 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.034577 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040512 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.028512 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.028512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026059
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= 0.444570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410780 11.177902
2 0.444599 12.098150
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.696288998809138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9267 %
Double Excitation Contribution (+/-): 0.4381 % / 0.6351 %
||T1||/||T2|| : 9.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.647691 |
| 2 2 | 2 1 | 137 | | -0.227979 |
| 3 3 | 1 1 | 151 | | 0.647691 |
| 3 3 | 2 1 | 152 | | -0.227979 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7518 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0625 %
||T1||/||T2|| : 8.8948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.656121 |
| 2 2 | 2 1 | 137 | | 0.218989 |
| 3 3 | 1 1 | 151 | | 0.656121 |
| 3 3 | 2 1 | 152 | | -0.218989 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.052436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022344
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410795 11.178294
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.730093086178528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9291 %
Double Excitation Contribution (+/-): 0.4366 % / 0.6343 %
||T1||/||T2|| : 9.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.647693 |
| 2 2 | 2 1 | 137 | | -0.228004 |
| 3 3 | 1 1 | 151 | | 0.647693 |
| 3 3 | 2 1 | 152 | | -0.228004 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020697
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.610026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3626502401 9.8682150165
2 0.5617075349 15.2848395460
3 0.6050354732 16.4638527207
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.778237617318752
@@ 2 2 -112.579180322486877
@@ 2 3 -112.535852384237899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3928 %
Double Excitation Contribution : 6.6072 %
||T1||/||T2|| : 3.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.926590 |
| 2 1 | 2 5 | 62 | | -0.197363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.054463 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061138 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063828 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066389 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.106775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7755 %
Double Excitation Contribution : 12.2245 %
||T1||/||T2|| : 2.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.860765 |
| 2 1 | 2 4 | 47 | | 0.237264 |
| 2 1 | 2 5 | 62 | | 0.190851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131173 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098904 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.080284 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144817 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.071347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.187377
Printed all double excitations greater than 0.069927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6957 %
Double Excitation Contribution : 6.3043 %
||T1||/||T2|| : 3.8552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.215851 |
| 2 1 | 2 5 | 62 | | 0.921061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051282 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134519 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057223 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059485 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056351 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.054590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193593
Printed all double excitations greater than 0.050217
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= 0.605035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362665 9.868608
2 0.561720 15.285167
3 0.605051 16.464271
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.535837012764674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3931 %
Double Excitation Contribution : 6.6069 %
||T1||/||T2|| : 3.7598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.926584 |
| 2 1 | 2 5 | 62 | | -0.197376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.054458 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061134 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063827 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066388 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.106774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7818 %
Double Excitation Contribution : 12.2182 %
||T1||/||T2|| : 2.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.860801 |
| 2 1 | 2 4 | 47 | | 0.237272 |
| 2 1 | 2 5 | 62 | | 0.190817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131113 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098850 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.080268 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144792 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.071339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.187384
Printed all double excitations greater than 0.069909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6979 %
Double Excitation Contribution : 6.3021 %
||T1||/||T2|| : 3.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.215823 |
| 2 1 | 2 5 | 62 | | 0.921079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051267 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134498 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057208 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059482 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056339 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.054584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193595
Printed all double excitations greater than 0.050208
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= 0.561720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362800 9.872285
2 0.561803 15.287431
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.579085071022121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4112 %
Double Excitation Contribution : 6.5888 %
||T1||/||T2|| : 3.7653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.926628 |
| 2 1 | 2 5 | 62 | | -0.197444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.054355 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060957 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063709 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066334 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.106584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193299
Printed all double excitations greater than 0.051337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8585 %
Double Excitation Contribution : 12.1415 %
||T1||/||T2|| : 2.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.861216 |
| 2 1 | 2 4 | 47 | | 0.237251 |
| 2 1 | 2 5 | 62 | | 0.190613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.130487 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098271 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.079926 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144282 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.071093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.187466
Printed all double excitations greater than 0.069689
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363366 9.887692
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363365 9.887656
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 -112.777523191061306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4853 %
Double Excitation Contribution : 6.5147 %
||T1||/||T2|| : 3.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.926782 |
| 2 1 | 2 5 | 62 | | -0.197923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053906 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060312 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063252 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066138 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.105787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051048
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.584300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742993062 7.4640638096
2 0.5164088042 14.0521983814
3 0.5793449043 15.7647767804
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.866588551190986
@@ 2 2 -112.624479053161963
@@ 2 3 -112.561542953117183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9180 %
Double Excitation Contribution (+/-): 0.1748 % / 0.9072 %
||T1||/||T2|| : 9.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.933263 |
| 2 1 | 2 5 | 62 | | -0.316081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036358 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022034 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5397 %
Double Excitation Contribution (+/-): 0.5003 % / 1.9600 %
||T1||/||T2|| : 6.2965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.921993 |
| 2 1 | 2 4 | 47 | | 0.307835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045878 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038906 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056287 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3045 %
Double Excitation Contribution (+/-): 0.2478 % / 1.4477 %
||T1||/||T2|| : 7.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.307769 |
| 2 1 | 2 5 | 62 | | 0.926518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.028391 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.056915 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.029461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026042
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= 0.579345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274309 7.464341
2 0.516387 14.051600
3 0.579352 15.764982
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.561535419491889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9180 %
Double Excitation Contribution (+/-): 0.1748 % / 0.9072 %
||T1||/||T2|| : 9.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.933261 |
| 2 1 | 2 5 | 62 | | -0.316087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036357 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022034 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5397 %
Double Excitation Contribution (+/-): 0.5003 % / 1.9600 %
||T1||/||T2|| : 6.2965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.921993 |
| 2 1 | 2 4 | 47 | | 0.307835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045878 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038906 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056287 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3045 %
Double Excitation Contribution (+/-): 0.2478 % / 1.4477 %
||T1||/||T2|| : 7.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.307770 |
| 2 1 | 2 5 | 62 | | 0.926518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.028391 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.056915 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.029461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026042
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= 0.516387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274487 7.469178
2 0.516429 14.052735
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.624459315420793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9216 %
Double Excitation Contribution (+/-): 0.1743 % / 0.9041 %
||T1||/||T2|| : 9.5776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.933246 |
| 2 1 | 2 5 | 62 | | -0.316171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024683 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024149 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036257 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.021968 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5637 %
Double Excitation Contribution (+/-): 0.4948 % / 1.9415 %
||T1||/||T2|| : 6.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.922131 |
| 2 1 | 2 4 | 47 | | 0.307845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045525 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038535 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055845 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.033778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031217
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275091 7.485598
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275090 7.485571
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.865798175333126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9336 %
Double Excitation Contribution (+/-): 0.1728 % / 0.8936 %
||T1||/||T2|| : 9.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.933159 |
| 2 1 | 2 5 | 62 | | -0.316548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024443 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024023 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.035929 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.021755 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020653
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.610026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3626502401 9.8682150165
2 0.5617075349 15.2848395460
3 0.6050354732 16.4638527207
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.778237617318752
@@ 3 2 -112.579180322486877
@@ 3 3 -112.535852384237899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3928 %
Double Excitation Contribution : 6.6072 %
||T1||/||T2|| : 3.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.926590 |
| 3 1 | 2 5 | 62 | | -0.197363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.054463 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061138 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.106775 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066389 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7755 %
Double Excitation Contribution : 12.2245 %
||T1||/||T2|| : 2.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.860765 |
| 3 1 | 2 4 | 47 | | 0.237264 |
| 3 1 | 2 5 | 62 | | 0.190851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098904 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131173 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144817 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.080284 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.071347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.187377
Printed all double excitations greater than 0.069927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6957 %
Double Excitation Contribution : 6.3043 %
||T1||/||T2|| : 3.8552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.215851 |
| 3 1 | 2 5 | 62 | | 0.921061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051282 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134519 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057223 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059485 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.054590 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193593
Printed all double excitations greater than 0.050217
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= 0.605035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362665 9.868608
2 0.561720 15.285167
3 0.605051 16.464271
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.535837012764659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3931 %
Double Excitation Contribution : 6.6069 %
||T1||/||T2|| : 3.7598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.926584 |
| 3 1 | 2 5 | 62 | | -0.197376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.054458 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061134 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.106774 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066388 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7818 %
Double Excitation Contribution : 12.2182 %
||T1||/||T2|| : 2.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.860801 |
| 3 1 | 2 4 | 47 | | 0.237272 |
| 3 1 | 2 5 | 62 | | 0.190817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098850 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131113 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144792 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.080268 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.071339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.187384
Printed all double excitations greater than 0.069909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6979 %
Double Excitation Contribution : 6.3021 %
||T1||/||T2|| : 3.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.215823 |
| 3 1 | 2 5 | 62 | | 0.921079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051267 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134498 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057208 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059482 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.054584 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193595
Printed all double excitations greater than 0.050208
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= 0.561720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362800 9.872285
2 0.561803 15.287431
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.579085071022121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4112 %
Double Excitation Contribution : 6.5888 %
||T1||/||T2|| : 3.7653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.926628 |
| 3 1 | 2 5 | 62 | | -0.197444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.054355 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060957 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.106584 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066334 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193299
Printed all double excitations greater than 0.051337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8585 %
Double Excitation Contribution : 12.1415 %
||T1||/||T2|| : 2.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.861216 |
| 3 1 | 2 4 | 47 | | 0.237251 |
| 3 1 | 2 5 | 62 | | 0.190613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098271 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.130487 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144282 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.079926 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.071093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.187466
Printed all double excitations greater than 0.069689
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363366 9.887692
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363365 9.887656
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 -112.777523191061306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4853 %
Double Excitation Contribution : 6.5147 %
||T1||/||T2|| : 3.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.926782 |
| 3 1 | 2 5 | 62 | | -0.197923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053906 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060312 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.105787 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066138 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.584300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742993062 7.4640638096
2 0.5164088042 14.0521983814
3 0.5793449043 15.7647767804
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.866588551190986
@@ 3 2 -112.624479053161963
@@ 3 3 -112.561542953117183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9180 %
Double Excitation Contribution (+/-): 0.1748 % / 0.9072 %
||T1||/||T2|| : 9.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.933263 |
| 3 1 | 2 5 | 62 | | -0.316081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.036358 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.022034 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5397 %
Double Excitation Contribution (+/-): 0.5003 % / 1.9600 %
||T1||/||T2|| : 6.2965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.921993 |
| 3 1 | 2 4 | 47 | | 0.307835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056287 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045878 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.034024 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3045 %
Double Excitation Contribution (+/-): 0.2478 % / 1.4477 %
||T1||/||T2|| : 7.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.307769 |
| 3 1 | 2 5 | 62 | | 0.926518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.056915 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.028391 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.029461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026042
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= 0.579345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274309 7.464341
2 0.516387 14.051600
3 0.579352 15.764982
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.561535419491889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9180 %
Double Excitation Contribution (+/-): 0.1748 % / 0.9072 %
||T1||/||T2|| : 9.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.933261 |
| 3 1 | 2 5 | 62 | | -0.316087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.036357 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.022034 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5397 %
Double Excitation Contribution (+/-): 0.5003 % / 1.9600 %
||T1||/||T2|| : 6.2965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.921993 |
| 3 1 | 2 4 | 47 | | 0.307835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056287 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045878 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.034026 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3045 %
Double Excitation Contribution (+/-): 0.2478 % / 1.4477 %
||T1||/||T2|| : 7.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.307770 |
| 3 1 | 2 5 | 62 | | 0.926518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.056915 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.028391 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.029461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026042
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= 0.516387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274487 7.469178
2 0.516429 14.052735
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.624459315420793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9216 %
Double Excitation Contribution (+/-): 0.1743 % / 0.9041 %
||T1||/||T2|| : 9.5776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.933246 |
| 3 1 | 2 5 | 62 | | -0.316171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024683 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024149 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.036257 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.021968 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5637 %
Double Excitation Contribution (+/-): 0.4948 % / 1.9415 %
||T1||/||T2|| : 6.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.922131 |
| 3 1 | 2 4 | 47 | | 0.307845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055845 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045525 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.033778 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031217
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275091 7.485598
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275090 7.485571
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.865798175333126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9336 %
Double Excitation Contribution (+/-): 0.1728 % / 0.8936 %
||T1||/||T2|| : 9.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.933159 |
| 3 1 | 2 5 | 62 | | -0.316548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024443 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024023 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.035929 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.021755 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020653
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.763994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4724230817 12.8552859855
2 0.4765487508 12.9675511533
3 0.7379705279 20.0811995706
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.668464775703328
@@ 4 2 -112.664339106574118
@@ 4 3 -112.402917329483458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8244 %
Double Excitation Contribution : 5.1756 %
||T1||/||T2|| : 4.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.648687 |
| 2 3 | 2 1 | 47 | | 0.208920 |
| 3 2 | 1 1 | 31 | | 0.648687 |
| 3 2 | 2 1 | 32 | | -0.208920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.064338 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.064338 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064338 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.064338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194756
Printed all double excitations greater than 0.045500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7432 %
Double Excitation Contribution : 8.2568 %
||T1||/||T2|| : 3.3333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.640676 |
| 2 3 | 2 1 | 47 | | -0.201704 |
| 3 2 | 1 1 | 31 | | 0.640676 |
| 3 2 | 2 1 | 32 | | -0.201704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.128526 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.067634 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.067634 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.078282 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.078282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6574 %
Double Excitation Contribution : 93.3426 %
||T1||/||T2|| : 0.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.092237 |
| 3 2 | 1 1 | 31 | | 0.092237 |
| 4 1 | 1 5 | 25 | | -0.213847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251821 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251821 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.763995 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.269077 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.269077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.051604
Printed all double excitations greater than 0.193228
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= 0.737971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472461 12.856323
2 0.476613 12.969304
3 0.738729 20.101836
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= 0.738729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472460 12.856297
2 0.476611 12.969258
3 0.738707 20.101243
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.402180764747001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8351 %
Double Excitation Contribution : 5.1649 %
||T1||/||T2|| : 4.2850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.648728 |
| 2 3 | 2 1 | 47 | | 0.208927 |
| 3 2 | 1 1 | 31 | | 0.648728 |
| 3 2 | 2 1 | 32 | | -0.208927 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.064218 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.064218 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064218 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.064218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7649 %
Double Excitation Contribution : 8.2351 %
||T1||/||T2|| : 3.3381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.640751 |
| 2 3 | 2 1 | 47 | | -0.201745 |
| 3 2 | 1 1 | 31 | | 0.640751 |
| 3 2 | 2 1 | 32 | | -0.201745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.128163 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.067554 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.067554 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.078163 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.078163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191588
Printed all double excitations greater than 0.057394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7003 %
Double Excitation Contribution : 93.2997 %
||T1||/||T2|| : 0.2680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.092334 |
| 3 2 | 1 1 | 31 | | 0.092334 |
| 4 1 | 1 5 | 25 | | -0.214728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251532 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251532 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.763659 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.269416 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.269416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.051770
Printed all double excitations greater than 0.193184
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= 0.476611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472831 12.866376
2 0.477202 12.985320
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= 0.477202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472830 12.866358
2 0.477201 12.985290
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.663687201179755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9326 %
Double Excitation Contribution : 5.0674 %
||T1||/||T2|| : 4.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.649056 |
| 2 3 | 2 1 | 47 | | 0.209138 |
| 3 2 | 1 1 | 31 | | 0.649056 |
| 3 2 | 2 1 | 32 | | -0.209138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.063139 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.063139 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.063139 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.063139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9658 %
Double Excitation Contribution : 8.0342 %
||T1||/||T2|| : 3.3833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.641425 |
| 2 3 | 2 1 | 47 | | -0.202163 |
| 3 2 | 1 1 | 31 | | 0.641425 |
| 3 2 | 2 1 | 32 | | -0.202163 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.124845 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.066763 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.066763 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077105 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.077105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056689
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472837 12.866539
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.668051224229444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9337 %
Double Excitation Contribution : 5.0663 %
||T1||/||T2|| : 4.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.649059 |
| 2 3 | 2 1 | 47 | | 0.209139 |
| 3 2 | 1 1 | 31 | | 0.649059 |
| 3 2 | 2 1 | 32 | | -0.209139 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.063126 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.063126 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.063126 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.063126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045017
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.757519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4443589775 12.0916228635
2 0.4646556700 12.6439239620
3 0.7048925129 19.1811009962
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.696528879906523
@@ 4 2 -112.676232187383903
@@ 4 3 -112.435995344458647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7247 %
Double Excitation Contribution (+/-): 0.1883 % / 1.0870 %
||T1||/||T2|| : 8.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656071 |
| 2 3 | 2 1 | 47 | | -0.218736 |
| 3 2 | 1 1 | 31 | | 0.656071 |
| 3 2 | 2 1 | 32 | | -0.218736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.022891 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022891 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030725 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7183 %
Double Excitation Contribution (+/-): 0.2199 % / 2.0618 %
||T1||/||T2|| : 6.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.658667 |
| 2 3 | 2 1 | 47 | | -0.210415 |
| 3 2 | 1 1 | 31 | | -0.658667 |
| 3 2 | 2 1 | 32 | | 0.210415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.068185 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.038313 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5724 %
Double Excitation Contribution (+/-): 7.3538 % / 87.0739 %
||T1||/||T2|| : 0.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.150905 |
| 2 3 | 2 1 | 47 | | -0.063623 |
| 3 2 | 1 1 | 31 | | -0.150905 |
| 3 2 | 2 1 | 32 | | 0.063623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.279262 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.221020 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.279260 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.698551 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.256918 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.256918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.047212
Printed all double excitations greater than 0.194348
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= 0.704893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444398 12.092684
2 0.464782 12.647358
3 0.706518 19.225325
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= 0.706518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444399 12.092714
2 0.464781 12.647344
3 0.706468 19.223985
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.434419394688078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7298 %
Double Excitation Contribution (+/-): 0.1878 % / 1.0824 %
||T1||/||T2|| : 8.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656084 |
| 2 3 | 2 1 | 47 | | -0.218774 |
| 3 2 | 1 1 | 31 | | 0.656084 |
| 3 2 | 2 1 | 32 | | -0.218774 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.022782 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022782 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030606 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7319 %
Double Excitation Contribution (+/-): 0.2192 % / 2.0489 %
||T1||/||T2|| : 6.5643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.658711 |
| 2 3 | 2 1 | 47 | | -0.210461 |
| 3 2 | 1 1 | 31 | | -0.658711 |
| 3 2 | 2 1 | 32 | | 0.210461 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.067770 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.038183 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4845 %
Double Excitation Contribution (+/-): 7.3414 % / 87.1741 %
||T1||/||T2|| : 0.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.149792 |
| 2 3 | 2 1 | 47 | | -0.062846 |
| 3 2 | 1 1 | 31 | | -0.149792 |
| 3 2 | 2 1 | 32 | | 0.062846 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.278988 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.220797 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.278988 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.698853 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.257651 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.257651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.046838
Printed all double excitations greater than 0.194438
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= 0.464781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444582 12.097685
2 0.465312 12.661794
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= 0.465312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444582 12.097692
2 0.465312 12.661794
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.675575472198034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7507 %
Double Excitation Contribution (+/-): 0.1859 % / 1.0634 %
||T1||/||T2|| : 8.8908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656125 |
| 2 3 | 2 1 | 47 | | -0.218957 |
| 3 2 | 1 1 | 31 | | 0.656125 |
| 3 2 | 2 1 | 32 | | -0.218957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.022358 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022358 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030112 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7889 %
Double Excitation Contribution (+/-): 0.2165 % / 1.9946 %
||T1||/||T2|| : 6.6503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.658862 |
| 2 3 | 2 1 | 47 | | -0.210746 |
| 3 2 | 1 1 | 31 | | -0.658862 |
| 3 2 | 2 1 | 32 | | 0.210746 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.065980 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.037631 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.037631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029740
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444599 12.098142
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.696289305195762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7520 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0622 %
||T1||/||T2|| : 8.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656130 |
| 2 3 | 2 1 | 47 | | -0.218963 |
| 3 2 | 1 1 | 31 | | 0.656130 |
| 3 2 | 2 1 | 32 | | -0.218963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030085 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022342
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7489862426
Total MP2 energy: -113.1183730072
Total CC2 energy: -113.1230430678
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4930773 | 13.41732 | 108217.953 | 97.13 |
| ^1A1 | 2 | 0.5078331 | 13.81884 | 111456.485 | 96.16 |
| ^1A1 | 3 | 0.5783978 | 15.73901 | 126943.651 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4190666 | 11.40338 | 91974.493 | 99.25 |
| ^3A1 | 2 | 0.4524894 | 12.31286 | 99309.947 | 99.16 |
| ^3A1 | 3 | 0.4785085 | 13.02088 | 105020.483 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3697199 | 10.06059 | 81144.134 | 96.48 |
| ^1B1 | 2 | 0.5670003 | 15.42886 | 124442.185 | 94.16 |
| ^1B1 | 3 | 0.6119717 | 16.65260 | 134312.261 | 96.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2778105 | 7.55961 | 60972.359 | 99.37 |
| ^3B1 | 2 | 0.5159996 | 14.04106 | 113248.814 | 98.37 |
| ^3B1 | 3 | 0.5876521 | 15.99083 | 128974.721 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3697199 | 10.06059 | 81144.134 | 96.48 |
| ^1B2 | 2 | 0.5670003 | 15.42886 | 124442.185 | 94.16 |
| ^1B2 | 3 | 0.6119717 | 16.65260 | 134312.261 | 96.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2778105 | 7.55961 | 60972.359 | 99.37 |
| ^3B2 | 2 | 0.5159996 | 14.04106 | 113248.814 | 98.37 |
| ^3B2 | 3 | 0.5876521 | 15.99083 | 128974.721 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4819201 | 13.11371 | 105769.240 | 96.95 |
| ^1A2 | 2 | 0.4930775 | 13.41732 | 108218.006 | 96.44 |
| ^1A2 | 3 | 0.7715038 | 20.99369 | 169325.506 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4524894 | 12.31286 | 99309.949 | 99.16 |
| ^3A2 | 2 | 0.4809701 | 13.08786 | 105560.740 | 98.94 |
| ^3A2 | 3 | 0.7650073 | 20.81691 | 167899.702 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6299657888
2 ^1A1 -112.6152099494
3 ^1A1 -112.5446452311
1 ^3A1 -112.7039764375
2 ^3A1 -112.6705536524
3 ^3A1 -112.6445345323
1 ^1B1 -112.7533231841
2 ^1B1 -112.5560427492
3 ^1B1 -112.5110713725
1 ^3B1 -112.8452325572
2 ^3B1 -112.6070434996
3 ^3B1 -112.5353909936
1 ^1B2 -112.7533231841
2 ^1B2 -112.5560427492
3 ^1B2 -112.5110713725
1 ^3B2 -112.8452325572
2 ^3B2 -112.6070434996
3 ^3B2 -112.5353909936
1 ^1A2 -112.6411229448
2 ^1A2 -112.6299655483
3 ^1A2 -112.3515392863
1 ^3A2 -112.6705536415
2 ^3A2 -112.6420729429
3 ^3A2 -112.3580357279
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.1230430678
Total CCSD energy: -113.1259517910
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4792132 | 13.04006 | 105175.145 | 94.98 |
| ^1A1 | 2 | 0.5063942 | 13.77969 | 111140.673 | 94.25 |
| ^1A1 | 3 | 0.5737688 | 15.61304 | 125927.705 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4089567 | 11.12828 | 89755.613 | 99.10 |
| ^3A1 | 2 | 0.4438839 | 12.07869 | 97421.246 | 98.96 |
| ^3A1 | 3 | 0.4780579 | 13.00862 | 104921.569 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3666465 | 9.97696 | 80469.605 | 94.68 |
| ^1B1 | 2 | 0.5670985 | 15.43154 | 124463.741 | 91.83 |
| ^1B1 | 3 | 0.6100258 | 16.59965 | 133885.196 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2768585 | 7.53370 | 60763.417 | 99.12 |
| ^3B1 | 2 | 0.5176740 | 14.08663 | 113616.304 | 98.31 |
| ^3B1 | 3 | 0.5843003 | 15.89962 | 128239.102 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3666465 | 9.97696 | 80469.605 | 94.68 |
| ^1B2 | 2 | 0.5670985 | 15.43154 | 124463.741 | 91.83 |
| ^1B2 | 3 | 0.6100258 | 16.59965 | 133885.196 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2768585 | 7.53370 | 60763.417 | 99.12 |
| ^3B2 | 2 | 0.5176740 | 14.08663 | 113616.304 | 98.31 |
| ^3B2 | 3 | 0.5843003 | 15.89962 | 128239.102 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4738677 | 12.89460 | 104001.937 | 95.82 |
| ^1A2 | 2 | 0.4792126 | 13.04004 | 105175.015 | 93.57 |
| ^1A2 | 3 | 0.7639942 | 20.78934 | 167677.345 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4438839 | 12.07870 | 97421.258 | 98.96 |
| ^3A2 | 2 | 0.4673343 | 12.71681 | 102568.020 | 98.28 |
| ^3A2 | 3 | 0.7575195 | 20.61315 | 166256.310 | 98.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6467385653
2 ^1A1 -112.6195576212
3 ^1A1 -112.5521829436
1 ^3A1 -112.7169951256
2 ^3A1 -112.6820679295
3 ^3A1 -112.6478939409
1 ^1B1 -112.7593052881
2 ^1B1 -112.5588532555
3 ^1B1 -112.5159259470
1 ^3B1 -112.8490932880
2 ^3B1 -112.6082778162
3 ^3B1 -112.5416514453
1 ^1B2 -112.7593052881
2 ^1B2 -112.5588532555
3 ^1B2 -112.5159259470
1 ^3B2 -112.8490932880
2 ^3B2 -112.6082778162
3 ^3B2 -112.5416514453
1 ^1A2 -112.6520840966
2 ^1A2 -112.6467391587
3 ^1A2 -112.3619575843
1 ^3A2 -112.6820678751
2 ^3A2 -112.6586175026
3 ^3A2 -112.3684322999
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.1259517910
Total CC3 energy: -113.1408878574
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4771997 | 12.98526 | 104733.228 | 93.84 |
| ^1A1 | 2 | 0.5001105 | 13.60870 | 109761.563 | 92.90 |
| ^1A1 | 3 | 0.5688521 | 15.47925 | 124848.597 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4107948 | 11.17829 | 90159.030 | 98.93 |
| ^3A1 | 2 | 0.4445989 | 12.09815 | 97578.170 | 98.75 |
| ^3A1 | 3 | 0.4718771 | 12.84043 | 103565.054 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3633647 | 9.88766 | 79749.325 | 93.49 |
| ^1B1 | 2 | 0.5618028 | 15.28743 | 123301.458 | 87.86 |
| ^1B1 | 3 | 0.6050508 | 16.46427 | 132793.310 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2750897 | 7.48557 | 60375.206 | 98.93 |
| ^3B1 | 2 | 0.5164285 | 14.05274 | 113342.963 | 97.56 |
| ^3B1 | 3 | 0.5793524 | 15.76498 | 127153.162 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3633647 | 9.88766 | 79749.325 | 93.49 |
| ^1B2 | 2 | 0.5618028 | 15.28743 | 123301.458 | 87.86 |
| ^1B2 | 3 | 0.6050508 | 16.46427 | 132793.310 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2750897 | 7.48557 | 60375.206 | 98.93 |
| ^3B2 | 2 | 0.5164285 | 14.05274 | 113342.963 | 97.56 |
| ^3B2 | 3 | 0.5793524 | 15.76498 | 127153.162 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4728366 | 12.86654 | 103775.645 | 94.93 |
| ^1A2 | 2 | 0.4772007 | 12.98529 | 104733.437 | 91.97 |
| ^1A2 | 3 | 0.7387071 | 20.10124 | 162127.465 | 6.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4445986 | 12.09814 | 97578.102 | 98.75 |
| ^3A2 | 2 | 0.4653124 | 12.66179 | 102124.263 | 97.79 |
| ^3A2 | 3 | 0.7064685 | 19.22398 | 155051.904 | 5.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6636881530
2 ^1A1 -112.6407773744
3 ^1A1 -112.5720357875
1 ^3A1 -112.7300930862
2 ^3A1 -112.6962889988
3 ^3A1 -112.6690107486
1 ^1B1 -112.7775231911
2 ^1B1 -112.5790850710
3 ^1B1 -112.5358370128
1 ^3B1 -112.8657981753
2 ^3B1 -112.6244593154
3 ^3B1 -112.5615354195
1 ^1B2 -112.7775231911
2 ^1B2 -112.5790850710
3 ^1B2 -112.5358370128
1 ^3B2 -112.8657981753
2 ^3B2 -112.6244593154
3 ^3B2 -112.5615354195
1 ^1A2 -112.6680512242
2 ^1A2 -112.6636872012
3 ^1A2 -112.4021807647
1 ^3A2 -112.6962893052
2 ^3A2 -112.6755754722
3 ^3A2 -112.4344193947
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 22982.484 2309.751
Date and time (Linux) : Wed Oct 9 15:20:15 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 23 minutes 4 seconds
Total wall time used in DALTON: 38 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 15:20:15 2019
Host name : nazare072.cluster
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