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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 14:41:52 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.90016348 Isotope 1
6 : 0.00000000 0.00000000 -1.19983652 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 -1.1998365239
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.466909 0.000000 1.000000 0.000000
IC 8.466909 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 59688.73 MHz ( 1.991002 cm-1)
@ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.686325 -11.350468 -1.586215 -0.796010 -0.452965
-0.132918
Huckel EWMO eigenvalues for symmetry : 2
-0.720581 -0.302519
Huckel EWMO eigenvalues for symmetry : 3
-0.720581 -0.302519
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:53 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.481962051 2.42D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.005231
@ MULPOP C 0.38; O -0.38;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.768245399 5.15D-01 -2.86D-01 5 1 1 0
Virial theorem: -V/T = 1.997171
@ MULPOP C 0.05; O -0.05;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.780974667 1.17D-01 -1.27D-02 5 1 1 0
Virial theorem: -V/T = 2.000459
@ MULPOP C 0.06; O -0.06;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.782145478 3.66D-02 -1.17D-03 5 1 1 0
Virial theorem: -V/T = 2.000908
@ MULPOP C 0.03; O -0.03;
-----------------------------------------------------------------------------
@ 5 -112.782216382 2.23D-02 -7.09D-05 5 1 1 0
Virial theorem: -V/T = 2.000476
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 6 -112.782238592 2.60D-03 -2.22D-05 5 1 1 0
Virial theorem: -V/T = 2.000665
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 7 -112.782239167 4.51D-04 -5.76D-07 5 1 1 0
Virial theorem: -V/T = 2.000671
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 8 -112.782239187 9.24D-05 -1.97D-08 5 1 1 0
Virial theorem: -V/T = 2.000673
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 9 -112.782239188 9.25D-06 -8.48D-10 5 1 1 0
Virial theorem: -V/T = 2.000673
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 10 -112.782239188 1.17D-06 -1.17D-11 5 1 1 0
Virial theorem: -V/T = 2.000673
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 11 -112.782239188 3.14D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.782239187900 3.14D-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 -20.66489011 -11.35222286 -1.53348995 -0.80542409 -0.55183404
0.26214031 0.32366919 0.64722641 0.81813724 0.83831231
1.04716152 1.23644013 1.51300322 1.77745323 2.31184381
2.70615889 2.82951825 3.13830673 3.25438301 3.41320874
4.10949761 4.83209076 5.41694595 5.95285782 6.74702671
2 B1 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748
1.86994737 2.21528331 2.91583669 3.26059737 3.34668114
3.83748043 4.24193757 5.51888831 6.84958056 6.99478277
7.62243515
3 B2 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748
1.86994737 2.21528331 2.91583669 3.26059737 3.34668114
3.83748043 4.24193757 5.51888831 6.84958056 6.99478277
7.62243515
4 A2 0.81813724 1.77745323 3.13830673 3.25438301 5.95285782
6.74702671
E(LUMO) : 0.14347514 au (symmetry 3)
- E(HOMO) : -0.55183404 au (symmetry 1)
------------------------------------------
gap : 0.69530918 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.404 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.782239187900
@ Nuclear repulsion: 22.857142857143
@ Electronic energy: -135.639382045042
@ Final gradient norm: 0.000000314147
Date and time (Linux) : Wed Oct 9 14:41:53 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0010 0.9979 -0.0316 -0.0117 0.0121 0.1008 -0.0030
2 C :s 0.0036 -0.0051 0.3857 0.5225 0.6504 0.2232 0.3566
3 C :s -0.0001 0.0049 -0.0018 0.0131 -0.0090 -0.3837 0.8057
4 C :s 0.0004 -0.0028 -0.1083 -0.1575 0.2190 3.6253 -2.5480
5 C :pz 0.0010 0.0095 0.3579 0.2118 -0.7166 0.1037 -0.1949
6 C :pz 0.0020 -0.0049 -0.0684 -0.0262 0.0792 0.4120 -0.3079
7 C :pz 0.0007 -0.0028 -0.1104 -0.0983 0.1378 1.7301 1.4077
8 C :dxx -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074
9 C :dyy -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074
10 C :dzz 0.0002 0.0017 0.0181 0.0117 -0.0128 -0.0420 0.0678
11 C :dxx -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003
12 C :dyy -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003
13 C :dzz 0.0005 0.0021 0.0139 0.0143 -0.0124 -0.1199 0.6975
14 C :fxxz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237
15 C :fyyz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237
16 C :fzzz -0.0001 0.0004 0.0047 0.0016 -0.0028 0.0137 0.0244
17 O :s 0.9950 -0.0011 -0.0182 -0.0080 0.0029 -0.0085 0.0120
18 O :s -0.0166 -0.0010 0.7880 -0.4860 -0.0614 -0.3046 -0.0549
19 O :s 0.0065 0.0001 -0.0051 -0.0085 0.0025 0.1943 0.0703
20 O :s -0.0039 -0.0004 -0.1159 -0.1195 -0.0093 -3.2871 -1.3892
21 O :pz -0.0048 -0.0030 -0.2632 -0.7639 0.3772 -0.0490 0.1172
22 O :pz 0.0050 0.0051 0.0596 0.0693 -0.0424 0.1456 -0.0914
23 O :pz 0.0029 0.0014 0.0772 0.0809 -0.0114 0.7024 0.3916
24 O :dxx 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062
25 O :dyy 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062
26 O :dzz 0.0015 0.0002 0.0073 0.0061 -0.0038 0.0181 0.0039
27 O :dxx 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496
28 O :dyy 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496
29 O :dzz 0.0021 -0.0012 0.0052 0.0040 -0.0025 0.0882 0.0918
Orbital 8 9 10 11 12 13 14
1 C :s -0.2497 0.0000 -0.0762 -0.2014 0.4743 -0.0632 0.0000
2 C :s -1.0044 0.0000 -0.0382 -0.7647 2.7547 -0.5581 0.0000
3 C :s -0.5544 -0.0000 0.2881 -0.4613 -1.7332 -0.0548 -0.0000
4 C :s 1.1422 -0.0000 -1.5699 -2.6003 2.2718 -0.0519 -0.0000
5 C :pz 0.0269 0.0000 0.4144 -0.0456 -0.1655 -1.6643 0.0000
6 C :pz -1.3044 0.0000 0.4672 -0.9716 -0.8999 0.6740 -0.0000
7 C :pz 0.2209 -0.0000 -1.2969 -2.0282 -0.3491 -0.2212 -0.0000
8 C :dxx -0.0456 0.0151 0.0470 -0.0397 -0.2153 -0.0406 0.0142
9 C :dyy -0.0456 -0.0151 0.0470 -0.0397 -0.2153 -0.0406 -0.0142
10 C :dzz -0.0772 -0.0000 0.0030 -0.0885 -0.2590 0.0886 -0.0000
11 C :dxx -0.3334 -0.4927 0.4876 -0.2697 -1.3795 0.2993 -0.2115
12 C :dyy -0.3334 0.4927 0.4876 -0.2697 -1.3795 0.2993 0.2115
13 C :dzz -0.5716 0.0000 -0.4665 -0.4789 -1.7268 -1.0619 -0.0000
14 C :fxxz 0.0540 -0.0103 -0.0291 0.0491 0.0186 -0.0936 0.0570
15 C :fyyz 0.0540 0.0103 -0.0291 0.0491 0.0186 -0.0936 -0.0570
16 C :fzzz 0.0584 -0.0000 -0.0933 -0.0031 -0.0131 -0.1075 -0.0000
17 O :s -0.0277 -0.0000 0.0524 -0.1751 0.0527 0.1884 0.0000
18 O :s 0.1154 -0.0000 -0.1133 -0.9570 0.1415 0.9060 0.0000
19 O :s 0.2933 0.0000 0.0097 -1.2051 0.0395 0.4289 -0.0000
20 O :s 0.2998 0.0000 1.4496 10.4643 1.9172 -0.1579 0.0000
21 O :pz 0.2015 -0.0000 0.5646 -0.1129 0.2302 -0.4674 0.0000
22 O :pz 0.5991 0.0000 -0.3943 0.0882 -0.3674 -1.1392 -0.0000
23 O :pz -2.2402 0.0000 0.0160 -2.2985 -1.1806 0.7291 -0.0000
24 O :dxx 0.0399 -0.0050 -0.0077 -0.0989 -0.0037 0.0323 -0.0054
25 O :dyy 0.0399 0.0050 -0.0077 -0.0989 -0.0037 0.0323 0.0054
26 O :dzz 0.0113 0.0000 0.0102 -0.1115 0.0070 0.0258 0.0000
27 O :dxx 0.2041 -0.0406 -0.0170 -0.9314 0.0027 0.4078 0.5022
28 O :dyy 0.2041 0.0406 -0.0170 -0.9314 0.0027 0.4078 -0.5022
29 O :dzz 0.2815 -0.0000 0.0976 -0.9603 0.1655 0.1730 -0.0000
30 O :fxxz -0.0392 -0.0011 0.0076 -0.0094 0.0239 0.0365 -0.0014
31 O :fyyz -0.0392 0.0011 0.0076 -0.0094 0.0239 0.0365 0.0014
32 O :fzzz -0.0539 0.0000 0.0135 -0.0199 0.0057 0.0656 0.0000
Orbital 15
1 C :s -0.4418
2 C :s -1.8772
3 C :s -1.3871
4 C :s 0.2928
5 C :pz 1.7320
6 C :pz -5.9282
7 C :pz -1.1870
8 C :dxx -0.1765
9 C :dyy -0.1765
10 C :dzz -0.2452
11 C :dxx -0.4589
12 C :dyy -0.4589
13 C :dzz -1.5333
14 C :fxxz 0.1880
15 C :fyyz 0.1880
16 C :fzzz 0.1556
17 O :s -0.0813
18 O :s -0.5118
19 O :s 0.2461
20 O :s 5.6917
21 O :pz -0.9671
22 O :pz 0.2663
23 O :pz -2.6045
24 O :dxx 0.0263
25 O :dyy 0.0263
26 O :dzz 0.0210
27 O :dxx -0.0512
28 O :dyy -0.0512
29 O :dzz 0.9666
30 O :fxxz -0.0485
31 O :fyyz -0.0485
32 O :fzzz -0.1287
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494
2 C :px 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736
3 C :px 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734
4 C :dxz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485
5 C :dxz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846
6 C :fxxx -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
7 C :fxyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
8 C :fxzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091
9 O :px -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617
10 O :px 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761
11 O :px 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376
12 O :dxz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032
13 O :dxz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357
14 O :fxxx -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
15 O :fxyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
16 O :fxzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449
Orbital 8 9 10 11
1 C :px -0.0000 -0.0758 -0.1272 -0.9583
2 C :px -0.0000 0.6098 0.5594 6.3451
3 C :px -0.0000 -0.0146 0.4055 -0.4886
4 C :dxz 0.0000 0.8738 -0.3872 -0.1650
5 C :dxz -0.0000 -0.6376 0.7532 -0.0541
6 C :fxxx -0.2031 -0.0849 -0.1736 -0.9187
7 C :fxyy 0.6092 -0.0849 -0.1736 -0.9187
8 C :fxzz 0.0000 -0.2098 0.5822 -1.0196
9 O :px 0.0000 -2.4787 -2.3053 0.3039
10 O :px -0.0000 3.9242 3.1309 -0.2514
11 O :px 0.0000 0.4306 -0.2958 0.0038
12 O :dxz -0.0000 -0.0382 -0.0121 0.0421
13 O :dxz 0.0000 0.1517 0.4371 -0.2862
14 O :fxxx -0.0095 -0.2784 -0.2261 0.0198
15 O :fxyy 0.0284 -0.2784 -0.2261 0.0198
16 O :fxzz 0.0000 -0.2088 -0.3655 0.0108
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494
2 C :py 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736
3 C :py 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734
4 C :dyz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485
5 C :dyz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846
6 C :fxxy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
7 C :fyyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
8 C :fyzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091
9 O :py -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617
10 O :py 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761
11 O :py 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376
12 O :dyz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032
13 O :dyz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357
14 O :fxxy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
15 O :fyyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
16 O :fyzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449
Orbital 8 9 10 11
1 C :py -0.0000 -0.0758 -0.1272 -0.9583
2 C :py -0.0000 0.6098 0.5594 6.3451
3 C :py -0.0000 -0.0146 0.4055 -0.4886
4 C :dyz 0.0000 0.8738 -0.3872 -0.1650
5 C :dyz -0.0000 -0.6376 0.7532 -0.0541
6 C :fxxy 0.6092 -0.0849 -0.1736 -0.9187
7 C :fyyy -0.2031 -0.0849 -0.1736 -0.9187
8 C :fyzz 0.0000 -0.2098 0.5822 -1.0196
9 O :py 0.0000 -2.4787 -2.3053 0.3039
10 O :py -0.0000 3.9242 3.1309 -0.2514
11 O :py 0.0000 0.4306 -0.2958 0.0038
12 O :dyz -0.0000 -0.0382 -0.0121 0.0421
13 O :dyz 0.0000 0.1517 0.4371 -0.2862
14 O :fxxy 0.0284 -0.2784 -0.2261 0.0198
15 O :fyyy -0.0095 -0.2784 -0.2261 0.0198
16 O :fyzz 0.0000 -0.2088 -0.3655 0.0108
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0301 0.0285 0.5789 1.0175 0.1840 -0.0202
2 C :dxy 0.9854 -0.4230 -0.1688 -0.6053 0.0678 -0.1591
3 C :fxyz 0.0205 0.1140 0.8866 -0.5601 0.4308 -0.1879
4 O :dxy 0.0099 -0.0108 0.0182 0.0053 -0.2473 -1.1504
5 O :dxy 0.0812 1.0044 -0.4543 0.2803 -0.0824 0.7038
6 O :fxyz 0.0022 -0.0029 -0.0905 -0.0289 1.0399 -0.2742
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:53 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -113.1657013719751035
Iter. 1: Coupled cluster CC2 energy : -113.1652259719311502
Iter. 2: Coupled cluster CC2 energy : -113.1715419243135017
Iter. 3: Coupled cluster CC2 energy : -113.1735415324579606
Iter. 4: Coupled cluster CC2 energy : -113.1733442363906335
Iter. 5: Coupled cluster CC2 energy : -113.1733148616843749
Iter. 6: Coupled cluster CC2 energy : -113.1733237685178466
Iter. 7: Coupled cluster CC2 energy : -113.1733239030358220
Iter. 8: Coupled cluster CC2 energy : -113.1733236190091247
Iter. 9: Coupled cluster CC2 energy : -113.1733236067707367
Iter. 10: Coupled cluster CC2 energy : -113.1733236014540722
CC2 energy converged to within 0.10D-07 is -113.173323601454
Final 2-norm of the CC vector function: 4.57149762D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7822391879
Total MP2 energy: -113.1657013720
Total CC2 energy: -113.1733236015
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4081426519 11.1061265143
2 0.5007433472 13.6259196104
3 0.5503804235 14.9766131643
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.765180949517571
@@ 1 2 -112.672580254283744
@@ 1 3 -112.622943177997982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
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 | | 0.670423 |
| 3 3 | 1 1 | 151 | | -0.670423 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063526 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3599 %
Double Excitation Contribution : 4.6401 %
||T1||/||T2|| : 4.5333
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 | | 0.797428 |
| 2 2 | 1 1 | 136 | | 0.379091 |
| 3 3 | 1 1 | 151 | | 0.379091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.045203 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.048832 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053293 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.049455 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053293 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.049455 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.069620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4798 %
Double Excitation Contribution : 4.5202 %
||T1||/||T2|| : 4.5959
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 | | 0.484118 |
| 1 1 | 2 5 | 110 | | 0.461133 |
| 2 2 | 1 1 | 136 | | -0.470329 |
| 3 3 | 1 1 | 151 | | -0.470329 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.054583 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.089694 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042522
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3361941306 9.1483076555
2 0.3681918264 10.0190092521
3 0.4830753835 13.1451498633
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.837129470903406
@@ 1 2 -112.805131775018140
@@ 1 3 -112.690248217936826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.4224 % / 0.4550 %
||T1||/||T2|| : 10.6286
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 | | 0.667207 |
| 3 3 | 1 1 | 151 | | 0.667207 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0041 %
Double Excitation Contribution (+/-): 0.2185 % / 0.7774 %
||T1||/||T2|| : 9.9706
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 | | -0.672188 |
| 3 3 | 1 1 | 151 | | 0.672188 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.049396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8273 %
Double Excitation Contribution (+/-): 0.3519 % / 0.8207 %
||T1||/||T2|| : 9.1802
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 | | 0.958482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.024198 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024287 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.023362 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.024667 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.025620 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.023362 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.024667 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021658
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3291386351 8.9563178578
2 0.5233999024 14.2424358383
3 0.6096578174 16.5896331071
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.844184966361638
@@ 2 2 -112.649923699103610
@@ 2 3 -112.563665784010823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1526 %
Double Excitation Contribution : 3.8474 %
||T1||/||T2|| : 4.9992
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 | | 0.934769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068367 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.055716 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.039411 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049819 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.051891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0591 %
Double Excitation Contribution : 6.9409 %
||T1||/||T2|| : 3.6616
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 | | 0.914705 |
| 2 1 | 1 5 | 61 | | 0.199571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.099242 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.085473 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.073523 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.094569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192934
Printed all double excitations greater than 0.052691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8151 %
Double Excitation Contribution : 4.1849 %
||T1||/||T2|| : 4.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.896936 |
| 2 1 | 2 5 | 62 | | 0.356542 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.088989 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.058041 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.071970 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.047666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040914
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440916811 6.6420725164
2 0.4643324509 12.6351287226
3 0.5880609972 16.0019537328
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.929231920372771
@@ 2 2 -112.708991150553288
@@ 2 3 -112.585262604285703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2912 %
Double Excitation Contribution (+/-): 0.1904 % / 0.5184 %
||T1||/||T2|| : 11.8357
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 | | 0.950256 |
| 2 1 | 2 5 | 62 | | -0.275520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.018843 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.021917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1280 %
Double Excitation Contribution (+/-): 0.5453 % / 1.3267 %
||T1||/||T2|| : 7.2401
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 | | 0.945923 |
| 2 1 | 2 4 | 47 | | -0.259237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041867 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.039282 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.046575 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.027878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7894 %
Double Excitation Contribution (+/-): 0.3708 % / 0.8398 %
||T1||/||T2|| : 9.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.785647 |
| 2 1 | 2 5 | 62 | | 0.566284 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.034323 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.026005 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.030642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3291386351 8.9563178578
2 0.5233999024 14.2424358383
3 0.6096578174 16.5896331071
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.844184966361624
@@ 3 2 -112.649923699103610
@@ 3 3 -112.563665784010823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1526 %
Double Excitation Contribution : 3.8474 %
||T1||/||T2|| : 4.9992
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 | | 0.934769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.055716 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068367 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.051891 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049819 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.039411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0591 %
Double Excitation Contribution : 6.9409 %
||T1||/||T2|| : 3.6616
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 | | 0.914705 |
| 3 1 | 1 5 | 61 | | 0.199571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.085473 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.099242 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.094569 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.073523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192934
Printed all double excitations greater than 0.052691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8151 %
Double Excitation Contribution : 4.1849 %
||T1||/||T2|| : 4.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.896936 |
| 3 1 | 2 5 | 62 | | 0.356542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.071970 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.047666 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.088989 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.058041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040914
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440916811 6.6420725164
2 0.4643324509 12.6351287226
3 0.5880609972 16.0019537328
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.929231920372757
@@ 3 2 -112.708991150553288
@@ 3 3 -112.585262604285688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2912 %
Double Excitation Contribution (+/-): 0.1904 % / 0.5184 %
||T1||/||T2|| : 11.8357
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 | | 0.950256 |
| 3 1 | 2 5 | 62 | | -0.275520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.018843 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.021917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1280 %
Double Excitation Contribution (+/-): 0.5453 % / 1.3267 %
||T1||/||T2|| : 7.2401
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 | | 0.945923 |
| 3 1 | 2 4 | 47 | | -0.259237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.046575 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041867 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.027878 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.039282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7894 %
Double Excitation Contribution (+/-): 0.3708 % / 0.8398 %
||T1||/||T2|| : 9.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.785647 |
| 3 1 | 2 5 | 62 | | 0.566284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.030642 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.034323 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.026005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
*******************************************************************************
--------------------------
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 0.3963541699 10.7853456010
2 0.4081424561 11.1061211842
3 0.7276820535 19.8012359418
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.776969431531640
@@ 4 2 -112.765181145394578
@@ 4 3 -112.445641547906277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3355 %
Double Excitation Contribution : 3.6645 %
||T1||/||T2|| : 5.1272
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 | | -0.667135 |
| 3 2 | 1 1 | 31 | | 0.667146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056443 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056442 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056442 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7027 %
Double Excitation Contribution : 4.2973 %
||T1||/||T2|| : 4.7191
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 | | 0.667116 |
| 3 2 | 1 1 | 31 | | 0.667110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.060281 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.060282 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.066138 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.066137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3829 %
Double Excitation Contribution : 5.6171 %
||T1||/||T2|| : 4.0991
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 | | 0.663994 |
| 3 2 | 2 1 | 32 | | 0.663944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.078605 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.078600 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.075001 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.075005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047401
*******************************************************************************
--------------------------
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 0.3681902967 10.0189676247
2 0.3951456147 10.7524591397
3 0.7237381007 19.6939155261
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.805133304799057
@@ 4 2 -112.778177986781742
@@ 4 3 -112.449585500732880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0040 %
Double Excitation Contribution (+/-): 0.2185 % / 0.7775 %
||T1||/||T2|| : 9.9702
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 | | 0.672186 |
| 3 2 | 1 1 | 31 | | 0.672189 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.023239 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.023238 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.026156 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.026157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7594 %
Double Excitation Contribution (+/-): 0.2501 % / 0.9904 %
||T1||/||T2|| : 8.9223
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 | | 0.675643 |
| 3 2 | 1 1 | 31 | | -0.675642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.025583 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025583 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031494 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2972 %
Double Excitation Contribution (+/-): 0.4213 % / 1.2815 %
||T1||/||T2|| : 7.5979
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 | | 0.675565 |
| 3 2 | 2 1 | 32 | | 0.675545 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.037752 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.037752 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.035884 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.035883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026098
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 : -113.1733236014540722
Iter. 1: Coupled cluster CCSD energy : -113.1593410085060327
Iter. 2: Coupled cluster CCSD energy : -113.1675726166154590
Iter. 3: Coupled cluster CCSD energy : -113.1695066580667373
Iter. 4: Coupled cluster CCSD energy : -113.1695496625627158
Iter. 5: Coupled cluster CCSD energy : -113.1695818806104796
Iter. 6: Coupled cluster CCSD energy : -113.1695654723105662
Iter. 7: Coupled cluster CCSD energy : -113.1695611461584861
Iter. 8: Coupled cluster CCSD energy : -113.1695601471433719
Iter. 9: Coupled cluster CCSD energy : -113.1695596971976414
Iter. 10: Coupled cluster CCSD energy : -113.1695596701909494
Iter. 11: Coupled cluster CCSD energy : -113.1695596071390071
Iter. 12: Coupled cluster CCSD energy : -113.1695596059200426
CCSD energy converged to within 0.10D-07 is -113.169559605920
Final 2-norm of the CC vector function: 1.18682399D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1733236015
Total CCSD energy: -113.1695596059
+--------------------------------------------+
! 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 0.3908170089 10.6346717855
2 0.5032812242 13.6949787571
3 0.5549569179 15.1011459119
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.778742597000971
@@ 1 2 -112.666278381729825
@@ 1 3 -112.614602688058540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4834 %
Double Excitation Contribution : 5.5166 %
||T1||/||T2|| : 4.1385
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 | | 0.660491 |
| 3 3 | 1 1 | 151 | | -0.660491 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.082625 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.052024 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.082625 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.052024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.194405
Printed all double excitations greater than 0.046975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6037 %
Double Excitation Contribution : 6.3963 %
||T1||/||T2|| : 3.8255
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 | | 0.821440 |
| 2 2 | 1 1 | 136 | | 0.341122 |
| 3 3 | 1 1 | 151 | | 0.341122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.052247 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.059998 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066705 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063996 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066705 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193498
Printed all double excitations greater than 0.050582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7811 %
Double Excitation Contribution : 6.2189 %
||T1||/||T2|| : 3.8833
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 | | 0.385707 |
| 1 1 | 2 5 | 110 | | 0.569240 |
| 2 2 | 1 1 | 136 | | -0.446002 |
| 3 3 | 1 1 | 151 | | -0.446002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.059386 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.059168 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.065860 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.059168 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.050204 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.193681
Printed all double excitations greater than 0.049876
--------------------------
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 0.3229076596 8.7867643894
2 0.3565408563 9.7019702282
3 0.4839449665 13.1688124205
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.846651946331590
@@ 1 2 -112.813018749586305
@@ 1 3 -112.685614639398068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0011 %
Double Excitation Contribution (+/-): 0.4252 % / 0.5737 %
||T1||/||T2|| : 9.9553
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 | | 0.665801 |
| 3 3 | 1 1 | 151 | | 0.665801 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.042132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8074 %
Double Excitation Contribution (+/-): 0.1683 % / 1.0243 %
||T1||/||T2|| : 9.1024
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 | | -0.670256 |
| 3 3 | 1 1 | 151 | | 0.670256 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.056174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4208 %
Double Excitation Contribution (+/-): 0.2790 % / 1.3002 %
||T1||/||T2|| : 7.8944
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 | | 0.959823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028210 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028820 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.034611 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.033571 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.034611 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.033571 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.027085 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.027085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025133
*******************************************************************************
--------------------------
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 0.3268701260 8.8945885864
2 0.5209247866 14.1750845130
3 0.6056801825 16.4813961536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.842689479880576
@@ 2 2 -112.648634819307830
@@ 2 3 -112.563879423448299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6206 %
Double Excitation Contribution : 5.3794 %
||T1||/||T2|| : 4.1940
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 | | 0.930238 |
| 2 1 | 2 5 | 62 | | -0.196110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074621 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050155 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.049098 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.063990 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.082864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4704 %
Double Excitation Contribution : 11.5296 %
||T1||/||T2|| : 2.7701
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 | | 0.894090 |
| 2 1 | 2 4 | 47 | | -0.189144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.087176 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100460 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.189537 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.092735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.188117
Printed all double excitations greater than 0.067910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6264 %
Double Excitation Contribution : 5.3736 %
||T1||/||T2|| : 4.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.937686 |
| 2 1 | 2 5 | 62 | | 0.212094 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.102987 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.067494 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.065061 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.046399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046362
*******************************************************************************
--------------------------
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 0.2421672180 6.5897052123
2 0.4658548785 12.6765560853
3 0.5846214436 15.9083587181
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.927392387909308
@@ 2 2 -112.703704727408152
@@ 2 3 -112.584938162359705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0385 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7982 %
||T1||/||T2|| : 10.1489
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 | | 0.947488 |
| 2 1 | 2 5 | 62 | | -0.279967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.020457 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020452 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031439 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.020619 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.025018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0399 %
Double Excitation Contribution (+/-): 0.3549 % / 1.6052 %
||T1||/||T2|| : 7.0724
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 | | 0.942573 |
| 2 1 | 2 4 | 47 | | -0.262415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.040138 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.028955 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041639 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.043512 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.028156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5276 %
Double Excitation Contribution (+/-): 0.2890 % / 1.1835 %
||T1||/||T2|| : 8.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.846265 |
| 2 1 | 2 5 | 62 | | 0.478914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025968 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.026508 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.041672 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.025614 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.029899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024269
*******************************************************************************
--------------------------
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 0.3268701260 8.8945885864
2 0.5209247866 14.1750845130
3 0.6056801825 16.4813961536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.842689479880590
@@ 3 2 -112.648634819307844
@@ 3 3 -112.563879423448299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6206 %
Double Excitation Contribution : 5.3794 %
||T1||/||T2|| : 4.1940
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 | | 0.930238 |
| 3 1 | 2 5 | 62 | | -0.196110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050155 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074621 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.082864 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.063990 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.049098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4704 %
Double Excitation Contribution : 11.5296 %
||T1||/||T2|| : 2.7701
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 | | 0.894090 |
| 3 1 | 2 4 | 47 | | -0.189144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.087176 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.189537 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.100460 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.092735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.188117
Printed all double excitations greater than 0.067910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6264 %
Double Excitation Contribution : 5.3736 %
||T1||/||T2|| : 4.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.937686 |
| 3 1 | 2 5 | 62 | | 0.212094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.065061 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.046399 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.102987 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.067494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046362
*******************************************************************************
--------------------------
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 0.2421672180 6.5897052123
2 0.4658548785 12.6765560853
3 0.5846214436 15.9083587181
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.927392387909308
@@ 3 2 -112.703704727408152
@@ 3 3 -112.584938162359720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0385 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7982 %
||T1||/||T2|| : 10.1489
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 | | 0.947488 |
| 3 1 | 2 5 | 62 | | -0.279967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.020457 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020452 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.020619 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031439 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.025018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0399 %
Double Excitation Contribution (+/-): 0.3549 % / 1.6052 %
||T1||/||T2|| : 7.0724
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 | | 0.942573 |
| 3 1 | 2 4 | 47 | | -0.262415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041639 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.040138 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.043512 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.028156 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.028955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5276 %
Double Excitation Contribution (+/-): 0.2890 % / 1.1835 %
||T1||/||T2|| : 8.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.846265 |
| 3 1 | 2 5 | 62 | | 0.478914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025968 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026508 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.029899 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.041672 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.025614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024269
*******************************************************************************
--------------------------
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 0.3852997973 10.4845408205
2 0.3908159912 10.6346440918
3 0.7211691406 19.6240105663
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.784259808615886
@@ 4 2 -112.778743614726068
@@ 4 3 -112.448390465282287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0432 %
Double Excitation Contribution : 4.9568 %
||T1||/||T2|| : 4.3789
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 | | -0.660999 |
| 3 2 | 1 1 | 31 | | 0.660999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068432 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068432 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068432 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.194980
Printed all double excitations greater than 0.044528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7089 %
Double Excitation Contribution : 7.2911 %
||T1||/||T2|| : 3.5659
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 | | 0.654266 |
| 3 2 | 1 1 | 31 | | 0.654266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.089248 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.076862 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.076862 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.086843 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.086843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2923 %
Double Excitation Contribution : 7.7077 %
||T1||/||T2|| : 3.4603
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 | | 0.652707 |
| 3 2 | 2 1 | 32 | | 0.652700 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.081545 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.081544 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.069499 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.069500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.192138
Printed all double excitations greater than 0.055526
*******************************************************************************
--------------------------
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 0.3565424954 9.7020148301
2 0.3787038888 10.3050570207
3 0.7166992823 19.5023795332
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.813017110496986
@@ 4 2 -112.790855717090707
@@ 4 3 -112.452860323636870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8075 %
Double Excitation Contribution (+/-): 0.1683 % / 1.0242 %
||T1||/||T2|| : 9.1026
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 | | 0.670250 |
| 3 2 | 1 1 | 31 | | 0.670250 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.024230 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.024230 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031949 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1298 %
Double Excitation Contribution (+/-): 0.1862 % / 1.6840 %
||T1||/||T2|| : 7.2437
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 | | 0.671755 |
| 3 2 | 1 1 | 31 | | -0.671755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.046093 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.028049 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.028049 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.041190 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.041190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution (+/-): 0.2665 % / 1.9518 %
||T1||/||T2|| : 6.6393
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 | | 0.671914 |
| 3 2 | 2 1 | 32 | | 0.671921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.031241 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.039448 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.039449 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.031242 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.035956 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.035955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
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 : -113.1695596059200426
Iter. 1: Coupled cluster CC3 energy : -113.1885034859873400
Iter. 2: Coupled cluster CC3 energy : -113.1872937416915050
Iter. 3: Coupled cluster CC3 energy : -113.1878619702742554
Iter. 4: Coupled cluster CC3 energy : -113.1880416046944617
Iter. 5: Coupled cluster CC3 energy : -113.1880277755577993
Iter. 6: Coupled cluster CC3 energy : -113.1880319834122730
Iter. 7: Coupled cluster CC3 energy : -113.1880331753380915
Iter. 8: Coupled cluster CC3 energy : -113.1880331664450949
CC3 energy converged to within 0.10D-07 is -113.188033166445
Final 2-norm of the CC vector function: 4.34053099D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1695596059
Total CC3 energy: -113.1880331664
+--------------------------------------------+
! 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= 0.554957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3897839697 10.6065613571
2 0.4952988307 13.4777667804
3 0.5476454669 14.9021912120
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.798249196791744
@@ 1 2 -112.692734335762992
@@ 1 3 -112.640387699495832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1573 %
Double Excitation Contribution : 6.8427 %
||T1||/||T2|| : 3.6897
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 | | 0.656361 |
| 3 3 | 1 1 | 151 | | -0.656361 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094529 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059733 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094529 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059733 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.056401 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.056401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.193036
Printed all double excitations greater than 0.052317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7652 %
Double Excitation Contribution : 8.2348 %
||T1||/||T2|| : 3.3382
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 | | 0.839293 |
| 2 2 | 1 1 | 136 | | 0.307395 |
| 3 3 | 1 1 | 151 | | 0.307395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.062016 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066669 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.078673 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.075749 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.078673 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.075749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191588
Printed all double excitations greater than 0.057393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5368 %
Double Excitation Contribution : 8.4632 %
||T1||/||T2|| : 3.2888
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 | | 0.368374 |
| 1 1 | 2 5 | 110 | | 0.590112 |
| 2 2 | 1 1 | 136 | | -0.430423 |
| 3 3 | 1 1 | 151 | | -0.430423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.065758 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.071699 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.082995 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.071699 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.061639 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058183
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= 0.547645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389803 10.607066
2 0.495332 13.478677
3 0.547658 14.902535
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.640375057180677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1606 %
Double Excitation Contribution : 6.8394 %
||T1||/||T2|| : 3.6907
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 | | 0.656373 |
| 3 3 | 1 1 | 151 | | -0.656373 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094500 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059713 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094500 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059713 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.056384 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.056384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7696 %
Double Excitation Contribution : 8.2304 %
||T1||/||T2|| : 3.3392
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 | | 0.839170 |
| 2 2 | 1 1 | 136 | | 0.307578 |
| 3 3 | 1 1 | 151 | | 0.307578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.061981 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066648 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.078648 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.075718 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.078648 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.075718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5448 %
Double Excitation Contribution : 8.4552 %
||T1||/||T2|| : 3.2904
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 | | 0.368591 |
| 1 1 | 2 5 | 110 | | 0.590060 |
| 2 2 | 1 1 | 136 | | -0.430412 |
| 3 3 | 1 1 | 151 | | -0.430412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.065743 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.071639 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.082889 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.071639 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.061607 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058156
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= 0.495332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389934 10.610639
2 0.495558 13.484815
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= 0.495558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389934 10.610631
2 0.495557 13.484796
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 -112.692476030292653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1946 %
Double Excitation Contribution : 6.8054 %
||T1||/||T2|| : 3.7006
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 | | 0.656488 |
| 3 3 | 1 1 | 151 | | -0.656488 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094160 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059500 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094160 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059500 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.056109 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.056109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.193075
Printed all double excitations greater than 0.052174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8117 %
Double Excitation Contribution : 8.1883 %
||T1||/||T2|| : 3.3485
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 | | 0.838132 |
| 2 2 | 1 1 | 136 | | 0.309213 |
| 3 3 | 1 1 | 151 | | 0.309213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.061692 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066442 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.078354 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.075423 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.078354 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.075423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191637
Printed all double excitations greater than 0.057230
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390191 10.617641
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390191 10.617633
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.797842326133321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2577 %
Double Excitation Contribution : 6.7423 %
||T1||/||T2|| : 3.7191
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 | | 0.656706 |
| 3 3 | 1 1 | 151 | | -0.656706 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093551 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059138 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.093551 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059138 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.055545 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.055545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.193140
Printed all double excitations greater than 0.051932
--------------------------
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= 0.483945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3264653192 8.8835732326
2 0.3585742415 9.7573014524
3 0.4751556054 12.9296417371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.861567847222176
@@ 1 2 -112.829458924977757
@@ 1 3 -112.712877561080077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7609 %
Double Excitation Contribution (+/-): 0.5798 % / 0.6593 %
||T1||/||T2|| : 8.9277
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 | | 0.665807 |
| 3 3 | 1 1 | 151 | | 0.665807 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5002 %
Double Excitation Contribution (+/-): 0.1917 % / 1.3081 %
||T1||/||T2|| : 8.1041
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 | | -0.669841 |
| 3 3 | 1 1 | 151 | | 0.669841 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.068087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.3376 % / 1.6517 %
||T1||/||T2|| : 7.0192
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 | | 0.959657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031053 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.030480 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039741 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.038556 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039741 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.038556 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.033158 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.033158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028209
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= 0.475156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326452 8.883198
2 0.358565 9.757049
3 0.475184 12.930426
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.712848747418448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7609 %
Double Excitation Contribution (+/-): 0.5798 % / 0.6593 %
||T1||/||T2|| : 8.9277
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 | | 0.665807 |
| 3 3 | 1 1 | 151 | | 0.665807 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5002 %
Double Excitation Contribution (+/-): 0.1917 % / 1.3081 %
||T1||/||T2|| : 8.1041
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 | | -0.669841 |
| 3 3 | 1 1 | 151 | | 0.669841 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.068087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.3376 % / 1.6517 %
||T1||/||T2|| : 7.0192
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 | | 0.959657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031053 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.030480 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039741 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.038556 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039741 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.038556 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.033158 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.033158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028209
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= 0.358565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326470 8.883697
2 0.358676 9.760079
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= 0.358676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326470 8.883701
2 0.358676 9.760082
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.829356733160310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution (+/-): 0.5689 % / 0.6564 %
||T1||/||T2|| : 8.9784
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 | | 0.665833 |
| 3 3 | 1 1 | 151 | | 0.665833 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.051485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5177 %
Double Excitation Contribution (+/-): 0.1908 % / 1.2916 %
||T1||/||T2|| : 8.1524
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 | | -0.669881 |
| 3 3 | 1 1 | 151 | | 0.669881 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.067323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024350
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326480 8.883974
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.861553127779999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7775 %
Double Excitation Contribution (+/-): 0.5669 % / 0.6556 %
||T1||/||T2|| : 8.9890
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 | | 0.665842 |
| 3 3 | 1 1 | 151 | | 0.665842 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.051362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022113
*******************************************************************************
--------------------------
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= 0.605680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3222651557 8.7692809683
2 0.5100480291 13.8791128847
3 0.6036313152 16.4256436392
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.865768010780201
@@ 2 2 -112.677985137371337
@@ 2 3 -112.584401851239434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0997 %
Double Excitation Contribution : 6.9003 %
||T1||/||T2|| : 3.6732
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 | | 0.926661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088252 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061561 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.060070 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068880 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.100592 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2547 %
Double Excitation Contribution : 19.7453 %
||T1||/||T2|| : 2.0161
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 | | 0.851088 |
| 2 1 | 2 4 | 47 | | -0.188586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.122930 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.097779 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.139435 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.259971 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.136457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.179170
Printed all double excitations greater than 0.088871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9947 %
Double Excitation Contribution : 7.0053 %
||T1||/||T2|| : 3.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.882380 |
| 2 1 | 2 5 | 62 | | 0.360896 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.114662 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069049 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.074240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052935
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= 0.603631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322273 8.769499
2 0.510057 13.879356
3 0.603632 16.425671
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.584400847803906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0999 %
Double Excitation Contribution : 6.9001 %
||T1||/||T2|| : 3.6732
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 | | 0.926658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088255 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061564 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.060066 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068879 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.100586 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2544 %
Double Excitation Contribution : 19.7456 %
||T1||/||T2|| : 2.0160
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 | | 0.851083 |
| 2 1 | 2 4 | 47 | | -0.188583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.122926 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.097776 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.139437 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.259975 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.136459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.179170
Printed all double excitations greater than 0.088872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9947 %
Double Excitation Contribution : 7.0053 %
||T1||/||T2|| : 3.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.882379 |
| 2 1 | 2 5 | 62 | | 0.360897 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.114662 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069048 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.074240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052935
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= 0.510057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322665 8.780152
2 0.510537 13.892418
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= 0.510537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322663 8.780105
2 0.510535 13.892366
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.677498089633218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1506 %
Double Excitation Contribution : 6.8494 %
||T1||/||T2|| : 3.6878
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 | | 0.926719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087738 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061055 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.059836 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068751 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.100135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.193029
Printed all double excitations greater than 0.052343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6179 %
Double Excitation Contribution : 19.3821 %
||T1||/||T2|| : 2.0395
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 | | 0.852993 |
| 2 1 | 2 4 | 47 | | -0.188495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.120795 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.095782 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.137810 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.257605 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.135195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.179575
Printed all double excitations greater than 0.088050
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323369 8.799325
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323367 8.799265
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.864666101379726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2420 %
Double Excitation Contribution : 6.7580 %
||T1||/||T2|| : 3.7145
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 | | 0.926838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.086819 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060198 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.059429 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068517 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.099325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.193124
Printed all double excitations greater than 0.051992
*******************************************************************************
--------------------------
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= 0.584621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2387965748 6.4979853444
2 0.4632453563 12.6055473738
3 0.5802303779 15.7888717447
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.949236591663535
@@ 2 2 -112.724787810143226
@@ 2 3 -112.607802788495320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2071 % / 1.0275 %
||T1||/||T2|| : 8.9442
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 | | 0.948691 |
| 2 1 | 2 5 | 62 | | -0.271907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024519 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039738 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7151 %
Double Excitation Contribution (+/-): 0.5970 % / 2.6879 %
||T1||/||T2|| : 5.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.935394 |
| 2 1 | 2 4 | 47 | | -0.261491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055251 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042134 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059359 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.065427 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4708 %
Double Excitation Contribution (+/-): 0.8033 % / 4.7258 %
||T1||/||T2|| : 4.1335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.648639 |
| 2 1 | 1 5 | 61 | | 0.200089 |
| 2 1 | 2 5 | 62 | | 0.681870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.064616 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.115387 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061319 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.108552 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.053519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047028
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= 0.580230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238811 6.498377
2 0.463251 12.605707
3 0.580246 15.789309
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.607786731021221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2070 % / 1.0275 %
||T1||/||T2|| : 8.9443
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 | | 0.948691 |
| 2 1 | 2 5 | 62 | | -0.271911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024516 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039739 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7176 %
Double Excitation Contribution (+/-): 0.5965 % / 2.6860 %
||T1||/||T2|| : 5.4282
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 | | 0.935407 |
| 2 1 | 2 4 | 47 | | -0.261504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055219 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042101 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059320 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.065404 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4723 %
Double Excitation Contribution (+/-): 0.8031 % / 4.7246 %
||T1||/||T2|| : 4.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.648660 |
| 2 1 | 1 5 | 61 | | 0.200090 |
| 2 1 | 2 5 | 62 | | 0.681858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.064610 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.115376 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061316 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.108540 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.053510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194394
Printed all double excitations greater than 0.047022
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= 0.463251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239288 6.511353
2 0.463411 12.610060
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= 0.463411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239287 6.511341
2 0.463412 12.610082
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.724621149749566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7755 %
Double Excitation Contribution (+/-): 0.2056 % / 1.0188 %
||T1||/||T2|| : 8.9815
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 | | 0.948641 |
| 2 1 | 2 5 | 62 | | -0.272257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024344 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023575 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039469 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022223 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8069 %
Double Excitation Contribution (+/-): 0.5781 % / 2.6151 %
||T1||/||T2|| : 5.5061
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 | | 0.935946 |
| 2 1 | 2 4 | 47 | | -0.261449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.054142 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041049 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.058086 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.064177 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035739
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240080 6.532901
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240078 6.532851
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.947955317273625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7923 %
Double Excitation Contribution (+/-): 0.2032 % / 1.0045 %
||T1||/||T2|| : 9.0443
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 | | 0.948562 |
| 2 1 | 2 5 | 62 | | -0.272819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024059 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023371 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039045 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022168 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.031675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021979
*******************************************************************************
--------------------------
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= 0.605680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3222651557 8.7692809683
2 0.5100480291 13.8791128847
3 0.6036313152 16.4256436392
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.865768010780201
@@ 3 2 -112.677985137371337
@@ 3 3 -112.584401851239434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0997 %
Double Excitation Contribution : 6.9003 %
||T1||/||T2|| : 3.6732
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 | | 0.926661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061561 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088252 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100592 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068880 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.060070 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2547 %
Double Excitation Contribution : 19.7453 %
||T1||/||T2|| : 2.0161
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 | | 0.851088 |
| 3 1 | 2 4 | 47 | | -0.188586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.097779 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.122930 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.259971 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.139435 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.136457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.179170
Printed all double excitations greater than 0.088871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9947 %
Double Excitation Contribution : 7.0053 %
||T1||/||T2|| : 3.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.882380 |
| 3 1 | 2 5 | 62 | | 0.360896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.074240 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.114662 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052935
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= 0.603631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322273 8.769499
2 0.510057 13.879356
3 0.603632 16.425671
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.584400847803920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0999 %
Double Excitation Contribution : 6.9001 %
||T1||/||T2|| : 3.6732
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 | | 0.926658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061564 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088255 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100586 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068879 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.060066 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2544 %
Double Excitation Contribution : 19.7456 %
||T1||/||T2|| : 2.0160
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 | | 0.851083 |
| 3 1 | 2 4 | 47 | | -0.188583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.097776 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.122926 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.259975 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.139437 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.136459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.179170
Printed all double excitations greater than 0.088872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9947 %
Double Excitation Contribution : 7.0053 %
||T1||/||T2|| : 3.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.882379 |
| 3 1 | 2 5 | 62 | | 0.360897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.074240 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.114662 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052935
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= 0.510057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322665 8.780152
2 0.510537 13.892418
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= 0.510537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322663 8.780105
2 0.510535 13.892366
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.677498089633204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1506 %
Double Excitation Contribution : 6.8494 %
||T1||/||T2|| : 3.6878
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 | | 0.926719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061055 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087738 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100135 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068751 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.059836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.193029
Printed all double excitations greater than 0.052343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6179 %
Double Excitation Contribution : 19.3821 %
||T1||/||T2|| : 2.0395
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 | | 0.852993 |
| 3 1 | 2 4 | 47 | | -0.188495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.095782 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.120795 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.257605 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.137810 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.135195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.179575
Printed all double excitations greater than 0.088050
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323369 8.799325
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323367 8.799265
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.864666101379726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2420 %
Double Excitation Contribution : 6.7580 %
||T1||/||T2|| : 3.7145
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 | | 0.926838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060198 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.086819 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.099325 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068517 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.059429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.193124
Printed all double excitations greater than 0.051992
*******************************************************************************
--------------------------
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= 0.584621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2387965748 6.4979853444
2 0.4632453563 12.6055473738
3 0.5802303779 15.7888717447
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.949236591663535
@@ 3 2 -112.724787810143226
@@ 3 3 -112.607802788495334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2071 % / 1.0275 %
||T1||/||T2|| : 8.9442
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 | | 0.948691 |
| 3 1 | 2 5 | 62 | | -0.271907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024519 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039738 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7151 %
Double Excitation Contribution (+/-): 0.5970 % / 2.6879 %
||T1||/||T2|| : 5.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.935394 |
| 3 1 | 2 4 | 47 | | -0.261491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059359 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055251 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.065427 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045988 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4708 %
Double Excitation Contribution (+/-): 0.8033 % / 4.7258 %
||T1||/||T2|| : 4.1335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.648639 |
| 3 1 | 1 5 | 61 | | 0.200089 |
| 3 1 | 2 5 | 62 | | 0.681870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.115387 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061319 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.064616 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.108552 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.053519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047028
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= 0.580230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238811 6.498377
2 0.463251 12.605707
3 0.580246 15.789309
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.607786731021235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2070 % / 1.0275 %
||T1||/||T2|| : 8.9443
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 | | 0.948691 |
| 3 1 | 2 5 | 62 | | -0.271911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024516 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039739 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7176 %
Double Excitation Contribution (+/-): 0.5965 % / 2.6860 %
||T1||/||T2|| : 5.4282
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 | | 0.935407 |
| 3 1 | 2 4 | 47 | | -0.261504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059320 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055219 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.065404 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045980 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4723 %
Double Excitation Contribution (+/-): 0.8031 % / 4.7246 %
||T1||/||T2|| : 4.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.648660 |
| 3 1 | 1 5 | 61 | | 0.200090 |
| 3 1 | 2 5 | 62 | | 0.681858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.115376 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061316 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.064610 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.108540 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.053510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194394
Printed all double excitations greater than 0.047022
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= 0.463251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239288 6.511353
2 0.463411 12.610060
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= 0.463411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239287 6.511341
2 0.463412 12.610082
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.724621149749566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7755 %
Double Excitation Contribution (+/-): 0.2056 % / 1.0188 %
||T1||/||T2|| : 8.9815
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 | | 0.948641 |
| 3 1 | 2 5 | 62 | | -0.272257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024344 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023575 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022223 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039469 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8069 %
Double Excitation Contribution (+/-): 0.5781 % / 2.6151 %
||T1||/||T2|| : 5.5061
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 | | 0.935946 |
| 3 1 | 2 4 | 47 | | -0.261449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.058086 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.054142 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.064177 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045179 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035739
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240080 6.532901
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240078 6.532851
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.947955317273625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7923 %
Double Excitation Contribution (+/-): 0.2032 % / 1.0045 %
||T1||/||T2|| : 9.0443
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 | | 0.948562 |
| 3 1 | 2 5 | 62 | | -0.272819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024059 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023371 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022168 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039045 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.031675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021979
*******************************************************************************
--------------------------
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= 0.721169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3846710292 10.4674311689
2 0.3893286554 10.5941716274
3 0.6526750822 17.7601924248
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.803362137284324
@@ 4 2 -112.798704510995591
@@ 4 3 -112.535358084289058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5341 %
Double Excitation Contribution : 6.4659 %
||T1||/||T2|| : 3.8034
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 | | -0.656145 |
| 3 2 | 1 1 | 31 | | 0.656145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.083584 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.083584 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.083584 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.083584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.193426
Printed all double excitations greater than 0.050856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6219 %
Double Excitation Contribution : 9.3781 %
||T1||/||T2|| : 3.1086
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 | | 0.647383 |
| 3 2 | 1 1 | 31 | | 0.647383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.113420 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088502 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.088502 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100362 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.100362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190391
Printed all double excitations greater than 0.061248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3515 %
Double Excitation Contribution : 96.6485 %
||T1||/||T2|| : 0.1862
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 | | 0.068948 |
| 3 2 | 1 1 | 31 | | 0.068948 |
| 4 1 | 1 4 | 19 | | -0.042144 |
| 4 1 | 1 5 | 25 | | 0.144044 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251962 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251962 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.818921 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.229983 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.229983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.036614
Printed all double excitations greater than 0.196620
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= 0.652675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384800 10.470927
2 0.389522 10.599427
3 0.654872 17.819972
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= 0.654872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384795 10.470818
2 0.389516 10.599270
3 0.654803 17.818107
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.533229777857784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5872 %
Double Excitation Contribution : 6.4128 %
||T1||/||T2|| : 3.8202
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 | | -0.656323 |
| 3 2 | 1 1 | 31 | | 0.656323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.083032 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.083032 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.083032 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.083032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.193481
Printed all double excitations greater than 0.050647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6978 %
Double Excitation Contribution : 9.3022 %
||T1||/||T2|| : 3.1225
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 | | 0.647651 |
| 3 2 | 1 1 | 31 | | 0.647651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.112556 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088072 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.088072 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.099846 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.099846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190471
Printed all double excitations greater than 0.060999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3699 %
Double Excitation Contribution : 96.6301 %
||T1||/||T2|| : 0.1867
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 | | 0.068320 |
| 3 2 | 1 1 | 31 | | 0.068320 |
| 4 1 | 1 4 | 19 | | -0.042339 |
| 4 1 | 1 5 | 25 | | 0.145336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251230 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251230 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.818792 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.230693 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.230693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.036715
Printed all double excitations greater than 0.196601
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= 0.389516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385267 10.483660
2 0.390191 10.617647
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= 0.390191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385266 10.483631
2 0.390190 10.617607
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 -112.797843277702512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7619 %
Double Excitation Contribution : 6.2381 %
||T1||/||T2|| : 3.8769
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 | | -0.656930 |
| 3 2 | 1 1 | 31 | | 0.656930 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081223 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081223 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081223 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.193661
Printed all double excitations greater than 0.049953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9491 %
Double Excitation Contribution : 9.0509 %
||T1||/||T2|| : 3.1700
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 | | 0.648527 |
| 3 2 | 1 1 | 31 | | 0.648527 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.109645 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.086671 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.086671 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.098125 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.098125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.190735
Printed all double excitations greater than 0.060169
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.385266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385274 10.483844
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.802758993549645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7619 %
Double Excitation Contribution : 6.2381 %
||T1||/||T2|| : 3.8769
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 | | -0.656930 |
| 3 2 | 1 1 | 31 | | 0.656930 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081223 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081223 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081223 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.193661
Printed all double excitations greater than 0.049953
*******************************************************************************
--------------------------
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= 0.716699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3583881523 9.7522377087
2 0.3774414383 10.2707039930
3 0.6118509755 16.6493119733
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.829645014137895
@@ 4 2 -112.810591728193614
@@ 4 3 -112.576182190955379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.1936 % / 1.3454 %
||T1||/||T2|| : 7.9988
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 | | 0.669721 |
| 3 2 | 1 1 | 31 | | 0.669721 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.030087 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.030087 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039710 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5201 %
Double Excitation Contribution (+/-): 0.2225 % / 2.2573 %
||T1||/||T2|| : 6.2709
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 | | 0.670240 |
| 3 2 | 1 1 | 31 | | -0.670241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.060587 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.032802 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032802 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048906 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.048907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8729 %
Double Excitation Contribution (+/-): 7.8144 % / 88.3127 %
||T1||/||T2|| : 0.2007
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 | | 0.130964 |
| 2 3 | 2 1 | 47 | | -0.041089 |
| 3 2 | 1 1 | 31 | | -0.130964 |
| 3 2 | 2 1 | 32 | | 0.041089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.259745 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.241251 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.259742 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.755646 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.229485 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.229485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.039360
Printed all double excitations greater than 0.196089
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= 0.611851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358468 9.754416
2 0.377709 10.277978
3 0.615375 16.745199
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= 0.615375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358473 9.754535
2 0.377710 10.278015
3 0.615261 16.742102
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= 0.615261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358472 9.754532
2 0.377710 10.278014
3 0.615265 16.742202
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.572768542600485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4798 %
Double Excitation Contribution (+/-): 0.1926 % / 1.3276 %
||T1||/||T2|| : 8.0486
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 | | 0.669772 |
| 3 2 | 1 1 | 31 | | 0.669772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029702 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029702 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039280 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5546 %
Double Excitation Contribution (+/-): 0.2211 % / 2.2243 %
||T1||/||T2|| : 6.3161
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 | | 0.670349 |
| 3 2 | 1 1 | 31 | | -0.670349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.059787 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.032466 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032466 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048454 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.048454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.031276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7470 %
Double Excitation Contribution (+/-): 7.7812 % / 88.4718 %
||T1||/||T2|| : 0.1973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.128943 |
| 2 3 | 2 1 | 47 | | -0.039849 |
| 3 2 | 1 1 | 31 | | -0.128943 |
| 3 2 | 2 1 | 32 | | 0.039849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.258719 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.240683 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.258719 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.756588 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.230660 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.230660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.038714
Printed all double excitations greater than 0.196217
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= 0.377710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358659 9.759614
2 0.378251 10.292738
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= 0.378251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358660 9.759628
2 0.378251 10.292744
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 -112.809781755315100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5151 %
Double Excitation Contribution (+/-): 0.1909 % / 1.2941 %
||T1||/||T2|| : 8.1451
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 | | 0.669869 |
| 3 2 | 1 1 | 31 | | 0.669869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.028983 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.028983 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038456 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6203 %
Double Excitation Contribution (+/-): 0.2185 % / 2.1613 %
||T1||/||T2|| : 6.4048
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 | | 0.670549 |
| 3 2 | 1 1 | 31 | | -0.670549 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.058246 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.031854 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.031854 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047570 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.047570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030853
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358679 9.760159
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.829353903642343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5172 %
Double Excitation Contribution (+/-): 0.1907 % / 1.2921 %
||T1||/||T2|| : 8.1511
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 | | 0.669880 |
| 3 2 | 1 1 | 31 | | 0.669880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.028944 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.028944 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038412 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7822391879
Total MP2 energy: -113.1657013720
Total CC2 energy: -113.1733236015
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4081427 | 11.10613 | 89576.957 | 96.66 |
| ^1A1 | 2 | 0.5007433 | 13.62592 | 109900.461 | 95.36 |
| ^1A1 | 3 | 0.5503804 | 14.97661 | 120794.539 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3361941 | 9.14831 | 73786.082 | 99.12 |
| ^3A1 | 2 | 0.3681918 | 10.01901 | 80808.765 | 99.00 |
| ^3A1 | 3 | 0.4830754 | 13.14515 | 106022.791 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3291386 | 8.95632 | 72237.580 | 96.15 |
| ^1B1 | 2 | 0.5233999 | 14.24244 | 114873.000 | 93.06 |
| ^1B1 | 3 | 0.6096578 | 16.58963 | 133804.424 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2440917 | 6.64207 | 53571.931 | 99.29 |
| ^3B1 | 2 | 0.4643325 | 12.63513 | 101909.193 | 98.13 |
| ^3B1 | 3 | 0.5880610 | 16.00195 | 129064.469 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3291386 | 8.95632 | 72237.580 | 96.15 |
| ^1B2 | 2 | 0.5233999 | 14.24244 | 114873.000 | 93.06 |
| ^1B2 | 3 | 0.6096578 | 16.58963 | 133804.424 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2440917 | 6.64207 | 53571.931 | 99.29 |
| ^3B2 | 2 | 0.4643325 | 12.63513 | 101909.193 | 98.13 |
| ^3B2 | 3 | 0.5880610 | 16.00195 | 129064.469 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3963542 | 10.78535 | 86989.685 | 96.34 |
| ^1A2 | 2 | 0.4081425 | 11.10612 | 89576.914 | 95.70 |
| ^1A2 | 3 | 0.7276821 | 19.80124 | 159707.749 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3681903 | 10.01897 | 80808.429 | 99.00 |
| ^3A2 | 2 | 0.3951456 | 10.75246 | 86724.437 | 98.76 |
| ^3A2 | 3 | 0.7237381 | 19.69392 | 158842.151 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7651809495
2 ^1A1 -112.6725802543
3 ^1A1 -112.6229431780
1 ^3A1 -112.8371294709
2 ^3A1 -112.8051317750
3 ^3A1 -112.6902482179
1 ^1B1 -112.8441849664
2 ^1B1 -112.6499236991
3 ^1B1 -112.5636657840
1 ^3B1 -112.9292319204
2 ^3B1 -112.7089911506
3 ^3B1 -112.5852626043
1 ^1B2 -112.8441849664
2 ^1B2 -112.6499236991
3 ^1B2 -112.5636657840
1 ^3B2 -112.9292319204
2 ^3B2 -112.7089911506
3 ^3B2 -112.5852626043
1 ^1A2 -112.7769694315
2 ^1A2 -112.7651811454
3 ^1A2 -112.4456415479
1 ^3A2 -112.8051333048
2 ^3A2 -112.7781779868
3 ^3A2 -112.4495855007
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1733236015
Total CCSD energy: -113.1695596059
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3908170 | 10.63467 | 85774.418 | 94.48 |
| ^1A1 | 2 | 0.5032812 | 13.69498 | 110457.460 | 93.60 |
| ^1A1 | 3 | 0.5549569 | 15.10115 | 121798.964 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3229077 | 8.78676 | 70870.039 | 99.00 |
| ^3A1 | 2 | 0.3565409 | 9.70197 | 78251.672 | 98.81 |
| ^3A1 | 3 | 0.4839450 | 13.16881 | 106213.642 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3268701 | 8.89459 | 71739.700 | 94.62 |
| ^1B1 | 2 | 0.5209248 | 14.17508 | 114329.774 | 88.47 |
| ^1B1 | 3 | 0.6056802 | 16.48140 | 132931.434 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2421672 | 6.58971 | 53149.560 | 99.04 |
| ^3B1 | 2 | 0.4658549 | 12.67656 | 102243.327 | 98.04 |
| ^3B1 | 3 | 0.5846214 | 15.90836 | 128309.575 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3268701 | 8.89459 | 71739.700 | 94.62 |
| ^1B2 | 2 | 0.5209248 | 14.17508 | 114329.774 | 88.47 |
| ^1B2 | 3 | 0.6056802 | 16.48140 | 132931.434 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2421672 | 6.58971 | 53149.560 | 99.04 |
| ^3B2 | 2 | 0.4658549 | 12.67656 | 102243.327 | 98.04 |
| ^3B2 | 3 | 0.5846214 | 15.90836 | 128309.575 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3852998 | 10.48454 | 84563.530 | 95.04 |
| ^1A2 | 2 | 0.3908160 | 10.63464 | 85774.195 | 92.71 |
| ^1A2 | 3 | 0.7211691 | 19.62401 | 158278.330 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3565425 | 9.70201 | 78252.032 | 98.81 |
| ^3A2 | 2 | 0.3787039 | 10.30506 | 83115.896 | 98.13 |
| ^3A2 | 3 | 0.7166993 | 19.50238 | 157297.309 | 97.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7787425970
2 ^1A1 -112.6662783817
3 ^1A1 -112.6146026881
1 ^3A1 -112.8466519463
2 ^3A1 -112.8130187496
3 ^3A1 -112.6856146394
1 ^1B1 -112.8426894799
2 ^1B1 -112.6486348193
3 ^1B1 -112.5638794234
1 ^3B1 -112.9273923879
2 ^3B1 -112.7037047274
3 ^3B1 -112.5849381624
1 ^1B2 -112.8426894799
2 ^1B2 -112.6486348193
3 ^1B2 -112.5638794234
1 ^3B2 -112.9273923879
2 ^3B2 -112.7037047274
3 ^3B2 -112.5849381624
1 ^1A2 -112.7842598086
2 ^1A2 -112.7787436147
3 ^1A2 -112.4483904653
1 ^3A2 -112.8130171105
2 ^3A2 -112.7908557171
3 ^3A2 -112.4528603236
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1695596059
Total CC3 energy: -113.1880331664
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3901908 | 10.61763 | 85636.990 | 93.26 |
| ^1A1 | 2 | 0.4955571 | 13.48480 | 108762.219 | 91.81 |
| ^1A1 | 3 | 0.5476581 | 14.90254 | 120197.061 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3264800 | 8.88397 | 71654.085 | 98.78 |
| ^3A1 | 2 | 0.3586764 | 9.76008 | 78720.377 | 98.52 |
| ^3A1 | 3 | 0.4751844 | 12.93043 | 104290.924 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3233671 | 8.79927 | 70970.867 | 93.24 |
| ^1B1 | 2 | 0.5105351 | 13.89237 | 112049.497 | 80.62 |
| ^1B1 | 3 | 0.6036323 | 16.42567 | 132481.979 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2400778 | 6.53285 | 52690.997 | 98.79 |
| ^3B1 | 2 | 0.4634120 | 12.61008 | 101707.181 | 96.81 |
| ^3B1 | 3 | 0.5802464 | 15.78931 | 127349.371 | 94.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3233671 | 8.79927 | 70970.867 | 93.24 |
| ^1B2 | 2 | 0.5105351 | 13.89237 | 112049.497 | 80.62 |
| ^1B2 | 3 | 0.6036323 | 16.42567 | 132481.979 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2400778 | 6.53285 | 52690.997 | 98.79 |
| ^3B2 | 2 | 0.4634120 | 12.61008 | 101707.181 | 96.81 |
| ^3B2 | 3 | 0.5802464 | 15.78931 | 127349.371 | 94.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3852742 | 10.48384 | 84557.906 | 93.76 |
| ^1A2 | 2 | 0.3901899 | 10.61761 | 85636.781 | 90.95 |
| ^1A2 | 3 | 0.6548034 | 17.81811 | 143712.731 | 3.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3586793 | 9.76016 | 78720.998 | 98.52 |
| ^3A2 | 2 | 0.3782514 | 10.29274 | 83016.588 | 97.62 |
| ^3A2 | 3 | 0.6152646 | 16.74220 | 135034.975 | 3.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7978423261
2 ^1A1 -112.6924760303
3 ^1A1 -112.6403750572
1 ^3A1 -112.8615531278
2 ^3A1 -112.8293567332
3 ^3A1 -112.7128487474
1 ^1B1 -112.8646661014
2 ^1B1 -112.6774980896
3 ^1B1 -112.5844008478
1 ^3B1 -112.9479553173
2 ^3B1 -112.7246211497
3 ^3B1 -112.6077867310
1 ^1B2 -112.8646661014
2 ^1B2 -112.6774980896
3 ^1B2 -112.5844008478
1 ^3B2 -112.9479553173
2 ^3B2 -112.7246211497
3 ^3B2 -112.6077867310
1 ^1A2 -112.8027589935
2 ^1A2 -112.7978432777
3 ^1A2 -112.5332297779
1 ^3A2 -112.8293539036
2 ^3A2 -112.8097817553
3 ^3A2 -112.5727685426
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 27097.935 2722.433
Date and time (Linux) : Wed Oct 9 15:27:15 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 31 minutes 39 seconds
Total wall time used in DALTON: 45 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 15:27:15 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink