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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 Jan 22 18:45:25 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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
----------------------------
17 : 0.00000000 0.00000000 0.08964252 Isotope 1
1 : 0.00000000 0.00000000 -3.11035748 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.1103574821
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.808974 0.000000 1.000000 0.000000
IC 2.808974 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179915.89 MHz ( 6.001348 cm-1)
@ Nuclear repulsion energy : 5.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
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 -1.58643468 -4.03231449 -13.45035333
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120144 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.89 seconds
Total CPU time used in HERMIT: 3.44 seconds
Total wall time used in HERMIT: 0.87 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: 9 3 3 1
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
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
-0.326678 -0.222224 -0.184797 -0.021341
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:45:26 2020
Host name : nazare095.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 18
@ 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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 0.85 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -459.985516063 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004262
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.045627405 2.62D-01 -6.01D-02 5 2 2 0
Virial theorem: -V/T = 1.999685
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.049808509 8.08D-02 -4.18D-03 5 2 2 0
Virial theorem: -V/T = 2.001107
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.050304605 2.10D-02 -4.96D-04 5 2 2 0
Virial theorem: -V/T = 2.000683
@ MULPOP H 0.21; Cl -0.21;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.050392120 6.54D-03 -8.75D-05 5 2 2 0
Virial theorem: -V/T = 2.000719
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.050401956 1.66D-03 -9.84D-06 5 2 2 0
Virial theorem: -V/T = 2.000728
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.050402400 2.69D-04 -4.45D-07 5 2 2 0
Virial theorem: -V/T = 2.000730
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.050402411 6.66D-05 -1.06D-08 5 2 2 0
Virial theorem: -V/T = 2.000730
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.050402411 1.22D-05 -6.24D-10 5 2 2 0
Virial theorem: -V/T = 2.000730
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.050402411 1.32D-06 -1.86D-11 5 2 2 0
Virial theorem: -V/T = 2.000730
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 11 -460.050402411 2.98D-07 -1.71D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.050402411229 2.98D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86008706 -10.58003502 -8.04657905 -1.06774163 -0.53948820
0.02247896 0.23507053 0.25243519 0.35862614 0.52475274
0.62761712 0.93561646 0.95311475 1.12564138 1.40600631
1.46513384 1.47859095 1.51447043 1.99571315 2.14351975
2.23896442 2.38226322 2.48531846 3.08742209 3.24592563
2 B1 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259
1.13965610 1.44602849 1.56619020 1.64424298 1.91001492
2.31193756 2.62899970 3.92878033 4.00545609 4.06632044
4.30182962 4.49948462 4.55601465 5.99554084 6.23318957
6.64807920 8.49888679
3 B2 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259
1.13965610 1.44602849 1.56619020 1.64424298 1.91001492
2.31193756 2.62899970 3.92878033 4.00545609 4.06632044
4.30182962 4.49948462 4.55601465 5.99554084 6.23318957
6.64807920 8.49888679
4 A2 0.52475274 1.47859095 1.51447043 2.14351975 3.93083479
3.94765909 4.01871150 4.30589064 6.13909114 8.10422038
8.71508615
E(LUMO) : 0.02247896 au (symmetry 1)
- E(HOMO) : -0.46774711 au (symmetry 3)
------------------------------------------
gap : 0.49022607 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.709 0.511
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.050402411229
@ Nuclear repulsion: 5.312500000000
@ Electronic energy: -465.362902411229
@ Final gradient norm: 0.000000298230
Date and time (Linux) : Wed Jan 22 18:45:26 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0004 -0.0002 0.1678 0.5934 0.6541 -0.1191
2 H :s 0.0000 0.0000 -0.0001 -0.0053 -0.0200 0.0136 0.2280
3 H :s -0.0000 0.0003 -0.0000 -0.0401 -0.0383 -0.3269 -2.1269
4 H :s -0.0000 0.0002 -0.0000 -0.0392 -0.0681 1.0523 1.6949
5 H :pz -0.0000 -0.0000 -0.0001 -0.0016 0.0026 0.0192 0.0683
6 H :pz 0.0000 -0.0000 0.0002 0.0161 0.0071 -0.0879 -0.2526
7 H :pz -0.0000 0.0001 -0.0001 0.0085 0.0278 0.0219 0.1416
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105
11 H :dxx 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296
12 H :dyy 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296
13 H :dzz 0.0000 0.0001 0.0000 0.0031 0.0033 0.0255 0.1244
14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272
15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272
16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0080 0.0255
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 0.0058
18 Cl :s 0.0025 -1.0031 0.0015 -0.0011 -0.0070 -0.0076 0.0995
19 Cl :s 0.0065 -0.0090 -0.0077 0.9686 -0.1915 -0.2262 0.1971
20 Cl :s 0.0011 0.0093 -0.0009 0.0174 0.0145 0.0621 -1.8490
21 Cl :s -0.0034 -0.0168 0.0011 -0.0343 -0.0028 0.2911 1.4569
22 Cl :s -0.0015 0.0007 0.0021 -0.0080 -0.1108 -1.1508 3.3330
23 Cl :pz -0.0022 -0.0047 0.9878 0.0006 0.0116 -0.0976 -0.0035
24 Cl :pz -0.0073 -0.0264 -0.0388 -0.0177 -0.7026 0.2100 -0.2487
25 Cl :pz 0.0042 0.0167 0.0251 0.0112 0.0059 0.4543 0.0144
26 Cl :pz 0.0045 0.0167 0.0253 -0.0187 -0.0409 -0.7478 -0.0754
27 Cl :pz 0.0016 0.0060 0.0081 0.0043 0.0251 0.6757 0.0867
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381
30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0024 0.0167 0.0191 -0.0884
31 Cl :dxx -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517
32 Cl :dyy -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517
33 Cl :dzz 0.0000 0.0049 0.0057 -0.0005 -0.0102 -0.0102 -0.2267
34 Cl :dxx -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509
35 Cl :dyy -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509
36 Cl :dzz -0.0001 0.0009 0.0001 0.0045 0.0311 0.1053 -0.7884
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054
42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0013 0.0007 0.1023 0.0042
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134
44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0025 -0.0034 -0.0268
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0033 0.0048 -0.0182
Orbital 8 9 10 11 12 13 14
1 H :s 0.0346 -0.1936 0.0000 -0.1986 -0.4906 -0.8701 2.3380
2 H :s 0.1248 -0.0459 -0.0000 -0.1815 0.0316 0.0641 1.4590
3 H :s -1.1130 0.1151 -0.0000 1.6330 -0.5214 -0.5533 -7.0370
4 H :s 1.1701 2.2569 -0.0000 -0.6007 0.0076 -1.8408 -0.0018
5 H :pz -0.0019 0.1616 0.0000 -0.4674 -0.2294 -0.6953 -0.2545
6 H :pz -0.0071 -0.5675 -0.0000 1.6988 0.8621 2.5817 0.9684
7 H :pz -0.1376 0.5872 0.0000 -0.9599 -1.1449 -2.7820 -1.3459
8 H :dxx 0.0035 0.0024 0.0012 -0.0052 -0.0076 -0.0112 0.0247
9 H :dyy 0.0035 0.0024 -0.0012 -0.0052 -0.0076 -0.0112 0.0247
10 H :dzz 0.0058 0.0021 0.0000 -0.0074 0.0018 -0.0003 0.0340
11 H :dxx 0.0654 -0.0082 -0.0075 -0.0941 -0.0135 -0.0248 0.5553
12 H :dyy 0.0654 -0.0082 0.0075 -0.0941 -0.0135 -0.0248 0.5553
13 H :dzz 0.0491 0.0441 -0.0000 -0.0487 -0.0785 -0.1514 0.4528
14 H :fxxz -0.0012 0.0617 0.0004 -0.1707 -0.0873 -0.2535 -0.0889
15 H :fyyz -0.0012 0.0617 -0.0004 -0.1707 -0.0873 -0.2535 -0.0889
16 H :fzzz 0.0005 0.0594 0.0000 -0.1734 -0.0858 -0.2622 -0.0967
17 Cl :s -0.0113 -0.0062 -0.0000 -0.0030 -0.0287 0.0132 0.0029
18 Cl :s -0.1905 -0.1061 -0.0000 -0.0545 -0.5485 0.2549 0.0523
19 Cl :s -0.2313 -0.1182 -0.0000 -0.1208 -2.0635 1.0150 0.1707
20 Cl :s 3.8815 2.4289 -0.0000 1.0733 10.7018 -5.7859 -1.3511
21 Cl :s -1.7592 0.1406 0.0000 -0.8862 -12.5653 4.5022 1.6274
22 Cl :s -10.3247 -9.6093 0.0000 -1.7276 -12.4061 13.0377 2.3627
23 Cl :pz 0.4055 -0.9697 -0.0000 -0.5316 0.3988 0.1061 0.9253
24 Cl :pz 1.5813 -3.8074 -0.0000 -1.9235 1.0444 0.0198 2.9112
25 Cl :pz -1.9802 4.2889 0.0000 2.3529 -2.8098 -1.3989 -5.2173
26 Cl :pz 3.4886 -6.9475 0.0000 -3.8851 5.7485 3.1524 9.2652
27 Cl :pz -1.1138 3.9209 0.0000 1.2730 -1.0694 -2.0190 -2.2194
28 Cl :dxx 0.1146 0.0515 -0.0684 0.0785 0.2761 -0.1657 -0.0567
29 Cl :dyy 0.1146 0.0515 0.0684 0.0785 0.2761 -0.1657 -0.0567
30 Cl :dzz 0.1000 0.0889 0.0000 -0.0629 0.2709 -0.0543 0.0286
31 Cl :dxx 0.5139 0.3461 -0.0531 0.1349 1.4342 -0.7777 -0.1226
32 Cl :dyy 0.5139 0.3461 0.0531 0.1349 1.4342 -0.7777 -0.1226
33 Cl :dzz 0.5276 0.2994 -0.0000 0.1716 1.4749 -0.8752 -0.3188
34 Cl :dxx 1.7647 1.4336 -0.4864 0.6193 3.1642 -2.6121 -0.4320
35 Cl :dyy 1.7647 1.4336 0.4864 0.6193 3.1642 -2.6121 -0.4320
36 Cl :dzz 1.8131 1.1903 -0.0000 -0.0913 3.7937 -1.2673 0.0661
37 Cl :fxxz -0.0144 0.0214 -0.0002 0.0074 -0.0328 -0.0290 -0.0453
38 Cl :fyyz -0.0144 0.0214 0.0002 0.0074 -0.0328 -0.0290 -0.0453
39 Cl :fzzz -0.0080 0.0073 -0.0000 0.0069 -0.0196 -0.0045 -0.0255
40 Cl :fxxz -0.4550 0.8980 0.0038 0.5058 -0.7691 -0.4250 -1.2186
41 Cl :fyyz -0.4550 0.8980 -0.0038 0.5058 -0.7691 -0.4250 -1.2186
42 Cl :fzzz -0.4777 0.9582 0.0000 0.5250 -0.8254 -0.5297 -1.4312
43 Cl :g500 0.0306 0.0139 0.0084 0.0091 0.0804 -0.0385 -0.0194
44 Cl :g500 0.0612 0.0277 -0.0000 0.0182 0.1608 -0.0771 -0.0387
45 Cl :g500 0.0584 0.0427 0.0071 0.0221 0.1422 -0.0800 -0.0077
46 Cl :g500 0.0306 0.0139 -0.0084 0.0091 0.0804 -0.0385 -0.0194
47 Cl :g500 0.0584 0.0427 -0.0071 0.0221 0.1422 -0.0800 -0.0077
48 Cl :g500 0.0281 0.0256 0.0000 0.0020 0.0671 -0.0333 0.0143
Orbital 15
1 H :s -0.5832
2 H :s -0.6858
3 H :s 3.4512
4 H :s -0.6570
5 H :pz 0.6703
6 H :pz -2.6567
7 H :pz 1.7838
10 H :dzz -0.0161
11 H :dxx -0.1976
12 H :dyy -0.1976
13 H :dzz -0.2988
14 H :fxxz 0.2348
15 H :fyyz 0.2348
16 H :fzzz 0.2576
18 Cl :s 0.1371
19 Cl :s 0.5416
20 Cl :s -3.2885
21 Cl :s 3.1098
22 Cl :s 4.8840
23 Cl :pz 3.1732
24 Cl :pz 10.3907
25 Cl :pz -14.9214
26 Cl :pz 24.5963
27 Cl :pz -4.5955
28 Cl :dxx 0.0558
29 Cl :dyy 0.0558
30 Cl :dzz -0.3320
31 Cl :dxx -0.6512
32 Cl :dyy -0.6512
33 Cl :dzz -0.0713
34 Cl :dxx -1.2645
35 Cl :dyy -1.2645
36 Cl :dzz -1.3026
37 Cl :fxxz -0.0694
38 Cl :fyyz -0.0694
39 Cl :fzzz -0.0470
40 Cl :fxxz -3.2100
41 Cl :fyyz -3.2100
42 Cl :fzzz -3.3754
43 Cl :g500 0.0173
44 Cl :g500 0.0346
45 Cl :g500 -0.0898
46 Cl :g500 0.0173
47 Cl :g500 -0.0898
48 Cl :g500 -0.0937
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217
2 H :px 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705
3 H :px 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869
4 H :dxz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166
5 H :dxz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502
6 H :fxxx -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
7 H :fxyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
8 H :fxzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983
9 Cl :px 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638
10 Cl :px 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954
11 Cl :px -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423
12 Cl :px -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778
13 Cl :px -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915
14 Cl :dxz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327
15 Cl :dxz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986
16 Cl :dxz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068
17 Cl :fxxx 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
18 Cl :fxyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
19 Cl :fxzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172
20 Cl :fxxx 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
21 Cl :fxyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
22 Cl :fxzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289
23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.6258 -2.1578 -0.0622 0.2976
2 H :px -0.0000 2.4054 8.2176 0.2205 -1.1384
3 H :px 0.0000 -0.9955 -1.6318 -0.1173 0.9110
4 H :dxz -0.0000 -0.0197 0.0110 0.0086 -0.1356
5 H :dxz -0.0000 0.1419 -0.1043 -0.0786 1.2681
6 H :fxxx -0.0008 -0.2316 -0.8208 -0.0250 0.1125
7 H :fxyy 0.0025 -0.2316 -0.8208 -0.0250 0.1125
8 H :fxzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015
9 Cl :px -0.0000 -0.1526 -0.3008 1.0180 -0.3634
10 Cl :px -0.0000 -0.5506 -0.9965 4.7064 -1.1136
11 Cl :px 0.0000 0.8302 1.4559 -11.4583 0.7485
12 Cl :px 0.0000 -1.5771 -2.3848 30.8685 0.5148
13 Cl :px 0.0000 0.4876 0.6444 -2.7341 0.1587
14 Cl :dxz 0.0000 0.5830 0.0979 0.0148 0.0133
15 Cl :dxz -0.0000 -0.9968 -0.1222 -0.0458 0.1036
16 Cl :dxz 0.0000 -0.8557 -0.1629 -0.0819 0.7584
17 Cl :fxxx 0.0216 0.0157 0.0006 -0.1834 -0.0228
18 Cl :fxyy -0.0649 0.0157 0.0006 -0.1834 -0.0228
19 Cl :fxzz -0.0000 -0.0331 0.0313 -0.1833 0.0252
20 Cl :fxxx -0.2167 0.0876 0.3935 -4.2188 0.0530
21 Cl :fxyy 0.6501 0.0876 0.3935 -4.2188 0.0530
22 Cl :fxzz -0.0000 0.7234 0.0766 -4.1527 -0.5744
23 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017
24 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017
25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217
2 H :py 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705
3 H :py 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869
4 H :dyz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166
5 H :dyz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502
6 H :fxxy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
7 H :fyyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
8 H :fyzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983
9 Cl :py 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638
10 Cl :py 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954
11 Cl :py -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423
12 Cl :py -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778
13 Cl :py -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915
14 Cl :dyz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327
15 Cl :dyz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986
16 Cl :dyz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068
17 Cl :fxxy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
18 Cl :fyyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
19 Cl :fyzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172
20 Cl :fxxy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
21 Cl :fyyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
22 Cl :fyzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289
23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.6258 -2.1578 -0.0622 0.2976
2 H :py 0.0000 2.4054 8.2176 0.2205 -1.1384
3 H :py 0.0000 -0.9955 -1.6318 -0.1173 0.9110
4 H :dyz -0.0000 -0.0197 0.0110 0.0086 -0.1356
5 H :dyz 0.0000 0.1419 -0.1043 -0.0786 1.2681
6 H :fxxy 0.0025 -0.2316 -0.8208 -0.0250 0.1125
7 H :fyyy -0.0008 -0.2316 -0.8208 -0.0250 0.1125
8 H :fyzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015
9 Cl :py -0.0000 -0.1526 -0.3008 1.0180 -0.3634
10 Cl :py -0.0000 -0.5506 -0.9965 4.7064 -1.1136
11 Cl :py 0.0000 0.8302 1.4559 -11.4583 0.7485
12 Cl :py 0.0000 -1.5771 -2.3848 30.8685 0.5148
13 Cl :py 0.0000 0.4876 0.6444 -2.7341 0.1587
14 Cl :dyz 0.0000 0.5830 0.0979 0.0148 0.0133
15 Cl :dyz -0.0000 -0.9968 -0.1222 -0.0458 0.1036
16 Cl :dyz 0.0000 -0.8557 -0.1629 -0.0819 0.7584
17 Cl :fxxy -0.0649 0.0157 0.0006 -0.1834 -0.0228
18 Cl :fyyy 0.0216 0.0157 0.0006 -0.1834 -0.0228
19 Cl :fyzz -0.0000 -0.0331 0.0313 -0.1833 0.0252
20 Cl :fxxy 0.6501 0.0876 0.3935 -4.2188 0.0530
21 Cl :fyyy -0.2167 0.0876 0.3935 -4.2188 0.0530
22 Cl :fyzz -0.0000 0.7234 0.0766 -4.1527 -0.5744
23 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017
24 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017
25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0024 -0.0156 0.0360 -0.1374 0.0042 -0.0000 0.0001
2 H :dxy 0.0150 0.1019 -0.2429 1.0576 -0.1533 0.0000 0.0528
3 H :fxyz -0.0009 -0.0040 -0.0051 -0.0093 0.1197 0.0000 -0.0064
4 Cl :dxy 0.1368 -0.8999 -0.2092 0.0812 -0.0838 0.0000 -0.3728
5 Cl :dxy 0.1063 1.5665 0.3799 -0.1513 -0.4693 -0.0000 -2.4280
6 Cl :dxy 0.9728 0.9779 0.2719 -0.2148 -0.0981 0.0000 -0.6122
7 Cl :fxyz 0.0003 0.0234 -0.0968 -0.0121 -0.0955 0.0000 0.0638
8 Cl :fxyz -0.0075 -0.1980 0.9665 0.4181 0.0343 -0.0000 -0.0236
9 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 -0.2887 0.4427
10 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 0.2887 0.4427
11 Cl :g500 -0.0143 -0.2912 -0.0764 0.0704 0.7105 0.0000 0.2945
Orbital 8 9 10
1 H :dxy -0.0001 0.0357 -1.2322
2 H :dxy -0.1163 0.0519 0.6349
3 H :fxyz 0.0464 1.0018 0.0473
4 Cl :dxy 0.0191 0.0630 0.0076
5 Cl :dxy 0.0752 -0.1425 -0.0365
6 Cl :dxy 0.0394 -0.0435 -0.0680
7 Cl :fxyz 1.2613 -0.1109 -0.0520
8 Cl :fxyz -0.7132 0.1772 0.1020
9 Cl :g500 -0.0236 0.0360 0.0148
10 Cl :g500 -0.0236 0.0360 0.0148
11 Cl :g500 0.0355 -0.1239 -0.0338
Total CPU time used in SIRIUS : 1.80 seconds
Total wall time used in SIRIUS : 0.53 seconds
Date and time (Linux) : Wed Jan 22 18:45:26 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8601
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5800
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0466
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0452
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0452
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.2805248619700933
Iter. 1: Coupled cluster CC2 energy : -460.2804889409205771
Iter. 2: Coupled cluster CC2 energy : -460.2815730145218822
Iter. 3: Coupled cluster CC2 energy : -460.2817363051244115
Iter. 4: Coupled cluster CC2 energy : -460.2817314232189005
Iter. 5: Coupled cluster CC2 energy : -460.2817301133297292
Iter. 6: Coupled cluster CC2 energy : -460.2817306465863680
Iter. 7: Coupled cluster CC2 energy : -460.2817306620474938
Iter. 8: Coupled cluster CC2 energy : -460.2817306423245327
Iter. 9: Coupled cluster CC2 energy : -460.2817306434171769
CC2 energy converged to within 0.10D-07 is -460.281730643417
Final 2-norm of the CC vector function: 3.92340188D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0504024112
Total MP2 energy: -460.2805248620
Total CC2 energy: -460.2817306434
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3472276737 9.4485456368
2 0.4966415968 13.5143053060
3 0.5233175606 14.2401952051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.934502969736798
@@ 1 2 -459.785089046585881
@@ 1 3 -459.758413082824745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8505 %
Double Excitation Contribution : 3.1495 %
||T1||/||T2|| : 5.5453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.943856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.061718 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.046654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7377 %
Double Excitation Contribution : 3.2623 %
||T1||/||T2|| : 5.4455
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 | 87 | | -0.674106 |
| 3 3 | 1 1 | 110 | | 0.674106 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.050951 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.050951 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.046969 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2875 %
Double Excitation Contribution : 3.7125 %
||T1||/||T2|| : 5.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.741047 |
| 1 1 | 3 2 | 46 | | 0.310614 |
| 2 2 | 1 1 | 87 | | -0.323612 |
| 2 2 | 2 1 | 88 | | -0.197005 |
| 3 3 | 1 1 | 110 | | -0.323612 |
| 3 3 | 2 1 | 111 | | -0.197005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.038786 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.046629 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.045176 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.045176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038536
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1898423749 5.1658738035
2 0.4635530056 12.6139189362
3 0.4828811800 13.1398653157
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.091888268488560
@@ 1 2 -459.818177637847498
@@ 1 3 -459.798849463456747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5037 %
Double Excitation Contribution (+/-): 0.1325 % / 0.3638 %
||T1||/||T2|| : 14.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.939808 |
| 1 1 | 2 2 | 45 | | -0.265846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014904 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0625 %
Double Excitation Contribution (+/-): 0.3598 % / 0.5777 %
||T1||/||T2|| : 10.2795
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 | 87 | | 0.660941 |
| 2 2 | 2 1 | 88 | | 0.201626 |
| 3 3 | 1 1 | 110 | | 0.660941 |
| 3 3 | 2 1 | 111 | | 0.201626 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.025252 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.025252 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9015 %
Double Excitation Contribution (+/-): 0.3185 % / 0.7801 %
||T1||/||T2|| : 9.4884
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 | 87 | | 0.668112 |
| 2 2 | 2 1 | 88 | | 0.203096 |
| 3 3 | 1 1 | 110 | | -0.668112 |
| 3 3 | 2 1 | 111 | | -0.203096 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024875 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.024875 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020962
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1781138361 4.8467240262
2 0.4243355984 11.5467590024
3 0.4634259096 12.6104604786
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103616807354911
@@ 2 2 -459.857395045003329
@@ 2 3 -459.818304733832520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0916 %
Double Excitation Contribution : 4.9084 %
||T1||/||T2|| : 4.4015
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 | 47 | | 0.948463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.127744 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.054724 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.045576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195030
Printed all double excitations greater than 0.044310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3825 %
Double Excitation Contribution : 4.6175 %
||T1||/||T2|| : 4.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.921525 |
| 1 2 | 3 1 | 49 | | -0.242070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.054627 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.102842 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.077629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7771 %
Double Excitation Contribution : 4.2229 %
||T1||/||T2|| : 4.7624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.211936 |
| 1 2 | 3 1 | 49 | | 0.944521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.041343 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.072615 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.055937 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.055726 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.065570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041100
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1595055892 4.3403678720
2 0.4091155215 11.1325996418
3 0.4547012154 12.3730494716
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.122225054194132
@@ 2 2 -459.872615121915601
@@ 2 3 -459.827029428066396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.2225 % / 0.9824 %
||T1||/||T2|| : 9.0553
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 | 47 | | 0.959428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.053016 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.025497 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.025354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.4023 % / 0.9229 %
||T1||/||T2|| : 8.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.896727 |
| 1 2 | 3 1 | 49 | | -0.338496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025675 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.040060 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.046592 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5174 %
Double Excitation Contribution (+/-): 0.4665 % / 1.0160 %
||T1||/||T2|| : 8.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.296933 |
| 1 2 | 3 1 | 49 | | 0.925897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.031295 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.027195 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.033395 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.031280 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.027508 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.032941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024352
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1781138361 4.8467240262
2 0.4243355984 11.5467590024
3 0.4634259096 12.6104604786
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103616807354911
@@ 3 2 -459.857395045003329
@@ 3 3 -459.818304733832520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0916 %
Double Excitation Contribution : 4.9084 %
||T1||/||T2|| : 4.4015
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 | 58 | | 0.948463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.045576 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.127744 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.054724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195030
Printed all double excitations greater than 0.044310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3825 %
Double Excitation Contribution : 4.6175 %
||T1||/||T2|| : 4.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.921525 |
| 1 3 | 3 1 | 60 | | -0.242070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.054627 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.102842 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.077629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7771 %
Double Excitation Contribution : 4.2229 %
||T1||/||T2|| : 4.7624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.211936 |
| 1 3 | 3 1 | 60 | | 0.944521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.065570 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.041343 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.055726 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.055937 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.072615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041100
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1595055892 4.3403678720
2 0.4091155215 11.1325996418
3 0.4547012154 12.3730494716
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.122225054194132
@@ 3 2 -459.872615121915601
@@ 3 3 -459.827029428066396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.2225 % / 0.9824 %
||T1||/||T2|| : 9.0553
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 | 58 | | 0.959428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.025354 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.053016 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.025497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.4023 % / 0.9229 %
||T1||/||T2|| : 8.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.896727 |
| 1 3 | 3 1 | 60 | | -0.338496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025675 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.040060 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.046592 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5174 %
Double Excitation Contribution (+/-): 0.4665 % / 1.0160 %
||T1||/||T2|| : 8.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.296933 |
| 1 3 | 3 1 | 60 | | 0.925897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.027508 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.032941 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.033395 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.031280 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.027195 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.031295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024352
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4966415516 13.5143040745
2 0.4988122447 13.5733716383
3 0.5491175119 14.9422475929
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.785089091844839
@@ 4 2 -459.782918398748905
@@ 4 3 -459.732613131509424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2446 %
Double Excitation Contribution : 3.7554 %
||T1||/||T2|| : 5.0625
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 | | 0.672399 |
| 3 2 | 1 1 | 23 | | 0.672370 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.043502 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050815 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050190 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.043503 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.050820 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3756 %
Double Excitation Contribution : 3.6244 %
||T1||/||T2|| : 5.1566
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 | | -0.665175 |
| 3 2 | 1 1 | 23 | | 0.665189 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.040986 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050836 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.040986 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.040985 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.050835 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.040984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6470 %
Double Excitation Contribution : 3.3530 %
||T1||/||T2|| : 5.3688
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 | | 0.657764 |
| 3 2 | 2 1 | 24 | | -0.657843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.043602 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.043594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.196618
Printed all double excitations greater than 0.036622
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4828802259 13.1398393556
2 0.5003283994 13.6146283067
3 0.5281594915 14.3719508467
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.798850417472238
@@ 4 2 -459.781402244037395
@@ 4 3 -459.753571151942253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9014 %
Double Excitation Contribution (+/-): 0.3185 % / 0.7801 %
||T1||/||T2|| : 9.4881
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 | | 0.668105 |
| 2 3 | 2 1 | 47 | | 0.203128 |
| 3 2 | 1 1 | 23 | | 0.668106 |
| 3 2 | 2 1 | 24 | | 0.203130 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.024869 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.024870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7532 %
Double Excitation Contribution (+/-): 0.3392 % / 0.9075 %
||T1||/||T2|| : 8.8998
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 | | 0.676242 |
| 3 2 | 1 1 | 23 | | -0.676241 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.025819 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024259 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.025819 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.2689 % / 0.6831 %
||T1||/||T2|| : 10.2004
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 | | -0.202234 |
| 2 3 | 2 1 | 47 | | 0.654316 |
| 3 2 | 1 1 | 23 | | -0.202240 |
| 3 2 | 2 1 | 24 | | 0.654327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.020578 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.020060 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.020578 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.020060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019514
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.2817306434171769
Iter. 1: Coupled cluster CCSD energy : -460.2947299964937997
Iter. 2: Coupled cluster CCSD energy : -460.3010929739182870
Iter. 3: Coupled cluster CCSD energy : -460.3010702220906296
Iter. 4: Coupled cluster CCSD energy : -460.3010972685880233
Iter. 5: Coupled cluster CCSD energy : -460.3011061211332731
Iter. 6: Coupled cluster CCSD energy : -460.3011060758916528
Iter. 7: Coupled cluster CCSD energy : -460.3011067231199149
Iter. 8: Coupled cluster CCSD energy : -460.3011070648329337
Iter. 9: Coupled cluster CCSD energy : -460.3011069150406911
Iter. 10: Coupled cluster CCSD energy : -460.3011068620875221
Iter. 11: Coupled cluster CCSD energy : -460.3011068640183225
CCSD energy converged to within 0.10D-07 is -460.301106864018
Final 2-norm of the CC vector function: 6.80723228D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0504024112
Total RSTAR energy: -460.2817306434
Total CCSD energy: -460.3011068640
+--------------------------------------------+
! 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: 21356
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 0.3448576277 9.3840534050
2 0.4939253587 13.4403927068
3 0.5203147655 14.1584849950
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.956249236320275
@@ 1 2 -459.807181505311519
@@ 1 3 -459.780792098485449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3040 %
Double Excitation Contribution : 5.6960 %
||T1||/||T2|| : 4.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.925322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.119382 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.058589 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.048174 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.194220
Printed all double excitations greater than 0.047733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5309 %
Double Excitation Contribution : 4.4691 %
||T1||/||T2|| : 4.6234
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 | 87 | | -0.669912 |
| 3 3 | 1 1 | 110 | | 0.669912 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.056425 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056425 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.050478 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.050478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.195480
Printed all double excitations greater than 0.042280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4618 %
Double Excitation Contribution : 6.5382 %
||T1||/||T2|| : 3.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.765200 |
| 1 1 | 3 2 | 46 | | 0.312921 |
| 2 2 | 1 1 | 87 | | -0.265946 |
| 2 2 | 2 1 | 88 | | -0.195332 |
| 3 3 | 1 1 | 110 | | -0.265946 |
| 3 3 | 2 1 | 111 | | -0.195332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.071496 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.088798 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.075469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051140
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.1894649534 5.1556036409
2 0.4618537684 12.5676803409
3 0.4808717163 13.0851850282
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.111641910634091
@@ 1 2 -459.839253095614026
@@ 1 3 -459.820235147709127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3195 %
Double Excitation Contribution (+/-): 0.1423 % / 0.5382 %
||T1||/||T2|| : 12.0811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.938352 |
| 1 1 | 2 2 | 45 | | -0.267594 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.016868 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.018291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8552 %
Double Excitation Contribution (+/-): 0.3422 % / 0.8026 %
||T1||/||T2|| : 9.2924
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 | 87 | | 0.656844 |
| 2 2 | 2 1 | 88 | | 0.211675 |
| 3 3 | 1 1 | 110 | | 0.656844 |
| 3 3 | 2 1 | 111 | | 0.211675 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029708 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029708 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6826 %
Double Excitation Contribution (+/-): 0.2567 % / 1.0607 %
||T1||/||T2|| : 8.6550
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 | 87 | | 0.667090 |
| 2 2 | 2 1 | 88 | | 0.202708 |
| 3 3 | 1 1 | 110 | | -0.667090 |
| 3 3 | 2 1 | 111 | | -0.202708 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029351 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.029351 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022955
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.1707882798 4.6473855002
2 0.4236529341 11.5281827623
3 0.4643618401 12.6359284433
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.130318584219879
@@ 2 2 -459.877453929888588
@@ 2 3 -459.836745023923243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6049 %
Double Excitation Contribution : 9.3951 %
||T1||/||T2|| : 3.1054
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 | 47 | | 0.922078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.205728 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.081505 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.190373
Printed all double excitations greater than 0.061303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0139 %
Double Excitation Contribution : 5.9861 %
||T1||/||T2|| : 3.9630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.888941 |
| 1 2 | 3 1 | 49 | | -0.309338 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.113044 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.075021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9533 %
Double Excitation Contribution : 5.0467 %
||T1||/||T2|| : 4.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.267124 |
| 1 2 | 3 1 | 49 | | 0.920074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.072974 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.051380 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.065618 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.063677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044930
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1552941014 4.2257674588
2 0.4077750285 11.0961229711
3 0.4563795464 12.4187191829
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.145812762616742
@@ 2 2 -459.893331835542824
@@ 2 3 -459.844727317608033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8776 %
Double Excitation Contribution (+/-): 0.1636 % / 1.9589 %
||T1||/||T2|| : 6.7909
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 | 47 | | 0.951997 |
| 1 2 | 2 1 | 48 | | -0.205754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.090230 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.040247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3586 %
Double Excitation Contribution (+/-): 0.3214 % / 1.3200 %
||T1||/||T2|| : 7.7410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.869252 |
| 1 2 | 3 1 | 49 | | -0.392821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.026459 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.032232 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.056610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.3335 % / 1.2124 %
||T1||/||T2|| : 7.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.340159 |
| 1 2 | 3 1 | 49 | | 0.901817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.031660 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.025564 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.027303 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.035920 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.031911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.1707882798 4.6473855002
2 0.4236529341 11.5281827623
3 0.4643618401 12.6359284433
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.130318584219879
@@ 3 2 -459.877453929888532
@@ 3 3 -459.836745023923186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6049 %
Double Excitation Contribution : 9.3951 %
||T1||/||T2|| : 3.1054
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 | 58 | | 0.922078 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.205728 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.081505 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.190373
Printed all double excitations greater than 0.061303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0139 %
Double Excitation Contribution : 5.9861 %
||T1||/||T2|| : 3.9630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.888941 |
| 1 3 | 3 1 | 60 | | -0.309338 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.113044 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.075021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9533 %
Double Excitation Contribution : 5.0467 %
||T1||/||T2|| : 4.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.267124 |
| 1 3 | 3 1 | 60 | | 0.920074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.063677 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.065618 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.051380 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.072974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044930
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1552941014 4.2257674588
2 0.4077750285 11.0961229711
3 0.4563795464 12.4187191829
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.145812762616686
@@ 3 2 -459.893331835542767
@@ 3 3 -459.844727317607976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8776 %
Double Excitation Contribution (+/-): 0.1636 % / 1.9589 %
||T1||/||T2|| : 6.7909
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 | 58 | | 0.951997 |
| 1 3 | 2 1 | 59 | | -0.205754 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.090230 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.040247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3586 %
Double Excitation Contribution (+/-): 0.3214 % / 1.3200 %
||T1||/||T2|| : 7.7410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.869252 |
| 1 3 | 3 1 | 60 | | -0.392821 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.026459 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.032232 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.056610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.3335 % / 1.2124 %
||T1||/||T2|| : 7.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.340159 |
| 1 3 | 3 1 | 60 | | 0.901817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.031911 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.027303 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.035920 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.025564 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.031660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.4939244907 13.4403690876
2 0.4958772104 13.4935052921
3 0.5447970970 14.8246831224
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.807182373302965
@@ 4 2 -459.805229653657818
@@ 4 3 -459.756309767038886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9731 %
Double Excitation Contribution : 5.0269 %
||T1||/||T2|| : 4.3466
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 | | 0.667966 |
| 3 2 | 1 1 | 23 | | 0.667965 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044944 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.056256 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.055719 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044944 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.056256 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.055719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.194908
Printed all double excitations greater than 0.044842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1373 %
Double Excitation Contribution : 4.8627 %
||T1||/||T2|| : 4.4232
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 | | -0.660544 |
| 3 2 | 1 1 | 23 | | 0.660544 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.056673 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.056673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.195077
Printed all double excitations greater than 0.044103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2567 %
Double Excitation Contribution : 4.7433 %
||T1||/||T2|| : 4.4813
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 | | 0.650117 |
| 3 2 | 2 1 | 24 | | -0.650192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009092 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.009093 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009928 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.011400 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010035 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009925 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.011398 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010034 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.012431 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033244 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.016135 |
| 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | -0.010088 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.016300 |
| 1 2 3 1 | 1 2 1 1 | 58 2 | 158 | 0.015860 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033243 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015860 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | 0.010088 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.016174 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016173 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033241 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | -0.010088 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015858 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016174 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.012430 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.016298 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033240 |
| 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | -0.010087 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.016133 |
| 3 1 1 2 | 2 23 1 1 | 2 69 | 6802 | 0.015858 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.016172 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.032501 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010745 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.010639 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | 4657 | 0.009792 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.011440 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.032499 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010744 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.010638 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.032500 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010745 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.010638 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.009792 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.009791 |
| 4 1 2 2 | 1 23 1 1 | 47 69 | 6847 | -0.011439 |
| 1 1 3 2 | 1 12 1 1 | 58 58 | 5758 | -0.011439 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.032498 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.011438 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010744 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.010638 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | 6790 | -0.009791 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021122 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011396 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015037 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.041331 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.017697 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.022152 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013315 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.028771 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.010854 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.008751 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010490 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015384 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021123 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011397 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.010290 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.010782 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.011226 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.015836 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.018173 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009062 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.009916 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.010291 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015385 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.010290 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015037 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011875 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021123 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.011133 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | 0.009192 |
| 2 1 3 1 | 11 2 1 2 | 56 45 | 13048 | 0.011397 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037541 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018487 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015385 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015384 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | -0.010626 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.010781 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.015834 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009061 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.009915 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.010289 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015035 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.011225 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011873 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021121 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.011132 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | -0.009191 |
| 3 2 2 2 | 10 4 1 1 | 32 90 | 16084 | 0.011395 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.022149 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013313 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015383 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010489 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015383 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | 0.010624 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015035 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.041326 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.017694 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.018171 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037537 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018485 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015383 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.028768 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.010852 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.008750 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.195199
Printed all double excitations greater than 0.008712
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.4808733963 13.0852307422
2 0.4972102716 13.5297797334
3 0.5249605595 14.2849034791
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.820233467748892
@@ 4 2 -459.803896592428089
@@ 4 3 -459.776146304539338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2566 % / 1.0607 %
||T1||/||T2|| : 8.6552
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 | | 0.667079 |
| 2 3 | 2 1 | 47 | | 0.202738 |
| 3 2 | 1 1 | 23 | | 0.667079 |
| 3 2 | 2 1 | 24 | | 0.202738 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029353 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.2648 % / 1.2407 %
||T1||/||T2|| : 8.0886
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 | | 0.676499 |
| 3 2 | 1 1 | 23 | | -0.676499 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029252 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.026913 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029252 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.026913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7521 %
Double Excitation Contribution (+/-): 0.2029 % / 1.0450 %
||T1||/||T2|| : 8.8958
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 | | -0.201543 |
| 2 3 | 2 1 | 47 | | 0.651415 |
| 3 2 | 1 1 | 23 | | -0.201543 |
| 3 2 | 2 1 | 24 | | 0.651415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005255 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005526 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005022 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005255 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005526 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005022 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.004771 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005547 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009798 |
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | -0.005873 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.015486 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004694 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004698 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.012812 |
| 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006716 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005974 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016705 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008062 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.005389 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007690 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005974 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016705 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.005389 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008062 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007690 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.004771 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005547 |
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | 0.005873 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.015486 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.012812 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004694 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009798 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004698 |
| 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006716 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | 0.004493 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.018359 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005593 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005917 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004859 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.018359 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006373 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005593 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005917 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.005214 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.005214 |
| 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | 0.006187 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005154 |
| 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | 0.006187 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | -0.004493 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005154 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006273 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.016494 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.020108 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005818 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.008623 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011220 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006745 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004936 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013405 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005114 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004484 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | 0.004544 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | -0.005613 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005758 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008008 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006359 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.009017 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004508 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004992 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005076 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.007868 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007371 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006143 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006354 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010978 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005614 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.004747 |
| 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005677 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017561 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008191 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005583 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.005497 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | 0.004544 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | -0.005613 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008008 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004508 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004992 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005076 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006273 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006143 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006354 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010978 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005614 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.004747 |
| 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005677 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005758 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011220 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006745 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.007868 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004484 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.005497 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007371 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.016494 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.020108 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005818 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.008623 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006359 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009017 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017561 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008191 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005583 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004936 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013405 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.004468
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3011068640183225
Iter. 1: Coupled cluster CC3 energy : -460.3117153944705251
Iter. 2: Coupled cluster CC3 energy : -460.3121920858033036
Iter. 3: Coupled cluster CC3 energy : -460.3124808672502581
Iter. 4: Coupled cluster CC3 energy : -460.3125068720966624
Iter. 5: Coupled cluster CC3 energy : -460.3125017495284510
Iter. 6: Coupled cluster CC3 energy : -460.3125022165861537
Iter. 7: Coupled cluster CC3 energy : -460.3125025123882210
Iter. 8: Coupled cluster CC3 energy : -460.3125023097405801
Iter. 9: Coupled cluster CC3 energy : -460.3125022733427727
Iter. 10: Coupled cluster CC3 energy : -460.3125022541776161
Iter. 11: Coupled cluster CC3 energy : -460.3125022512767259
CC3 energy converged to within 0.10D-07 is -460.312502251277
Final 2-norm of the CC vector function: 2.06685295D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0504024112
Total RSTAR energy: -460.3011068640
Total CC3 energy: -460.3125022513
+--------------------------------------------+
! 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: 21356
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= 0.520315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3397822905 9.2459464545
2 0.4918578200 13.3841321159
3 0.5148656528 14.0102070961
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.972719960776601
@@ 1 2 -459.820644431304800
@@ 1 3 -459.797636598432405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0686 %
Double Excitation Contribution : 6.9314 %
||T1||/||T2|| : 3.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.141071 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069783 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055521 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.192944
Printed all double excitations greater than 0.052655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1909 %
Double Excitation Contribution : 5.8091 %
||T1||/||T2|| : 4.0267
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 | 87 | | -0.664884 |
| 3 3 | 1 1 | 110 | | 0.664884 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.071941 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.071941 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057102 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5444 %
Double Excitation Contribution : 16.4556 %
||T1||/||T2|| : 2.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.749168 |
| 1 1 | 3 2 | 46 | | 0.271003 |
| 2 2 | 2 1 | 88 | | -0.207350 |
| 3 3 | 2 1 | 111 | | -0.207350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.185675 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.158915 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.101266 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.116957 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.116957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.182805
Printed all double excitations greater than 0.081131
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= 0.514866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339799 9.246403
2 0.491855 13.384068
3 0.514906 14.011295
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.797596600737450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0694 %
Double Excitation Contribution : 6.9306 %
||T1||/||T2|| : 3.6645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.141050 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069769 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055518 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.192945
Printed all double excitations greater than 0.052652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1909 %
Double Excitation Contribution : 5.8091 %
||T1||/||T2|| : 4.0267
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 | 87 | | -0.664884 |
| 3 3 | 1 1 | 110 | | 0.664884 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.071941 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.071941 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057102 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6669 %
Double Excitation Contribution : 16.3331 %
||T1||/||T2|| : 2.2633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.749806 |
| 1 1 | 3 2 | 46 | | 0.271181 |
| 2 2 | 2 1 | 88 | | -0.207408 |
| 3 3 | 2 1 | 111 | | -0.207408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.184763 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.158466 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.101155 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.115955 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.115955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9045
Printed all single excitations greater than 0.182939
Printed all double excitations greater than 0.080829
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= 0.491855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339888 9.248819
2 0.491889 13.384992
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.820612841307195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0815 %
Double Excitation Contribution : 6.9185 %
||T1||/||T2|| : 3.6680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.140882 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069709 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055477 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.192958
Printed all double excitations greater than 0.052606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2165 %
Double Excitation Contribution : 5.7835 %
||T1||/||T2|| : 4.0361
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 | 87 | | -0.664994 |
| 3 3 | 1 1 | 110 | | 0.664994 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.071682 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.071682 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056994 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194130
Printed all double excitations greater than 0.048098
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340420 9.263310
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340419 9.263272
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.972083261355408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1603 %
Double Excitation Contribution : 6.8397 %
||T1||/||T2|| : 3.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.139552 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069047 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055124 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052306
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.480872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1909725662 5.1966278728
2 0.4609996363 12.5444382231
3 0.4794316174 13.0459979440
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.121529685063479
@@ 1 2 -459.851502615011384
@@ 1 3 -459.833070633856494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2125 %
Double Excitation Contribution (+/-): 0.1675 % / 0.6200 %
||T1||/||T2|| : 11.2242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.938423 |
| 1 1 | 2 2 | 45 | | -0.266535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019100 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5079 %
Double Excitation Contribution (+/-): 0.4626 % / 1.0295 %
||T1||/||T2|| : 8.1252
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 | 87 | | 0.655485 |
| 2 2 | 2 1 | 88 | | 0.212824 |
| 3 3 | 1 1 | 110 | | 0.655485 |
| 3 3 | 2 1 | 111 | | 0.212824 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036904 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036904 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2726 %
Double Excitation Contribution (+/-): 0.3476 % / 1.3798 %
||T1||/||T2|| : 7.5426
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 | 87 | | 0.665953 |
| 2 2 | 2 1 | 88 | | 0.201833 |
| 3 3 | 1 1 | 110 | | -0.665953 |
| 3 3 | 2 1 | 111 | | -0.201833 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036965 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.036965 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026286
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= 0.479432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190973 5.196626
2 0.460997 12.544370
3 0.479429 13.045923
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.833073384593149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2125 %
Double Excitation Contribution (+/-): 0.1675 % / 0.6200 %
||T1||/||T2|| : 11.2242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.938423 |
| 1 1 | 2 2 | 45 | | -0.266535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019100 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5079 %
Double Excitation Contribution (+/-): 0.4626 % / 1.0295 %
||T1||/||T2|| : 8.1252
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 | 87 | | 0.655485 |
| 2 2 | 2 1 | 88 | | 0.212824 |
| 3 3 | 1 1 | 110 | | 0.655485 |
| 3 3 | 2 1 | 111 | | 0.212824 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036904 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036904 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2726 %
Double Excitation Contribution (+/-): 0.3476 % / 1.3798 %
||T1||/||T2|| : 7.5426
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 | 87 | | 0.665953 |
| 2 2 | 2 1 | 88 | | 0.201833 |
| 3 3 | 1 1 | 110 | | -0.665953 |
| 3 3 | 2 1 | 111 | | -0.201833 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036965 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.036965 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026286
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= 0.460997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190986 5.196999
2 0.461004 12.544557
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.851498236200314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2132 %
Double Excitation Contribution (+/-): 0.1673 % / 0.6195 %
||T1||/||T2|| : 11.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.938428 |
| 1 1 | 2 2 | 45 | | -0.266542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019083 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5109 %
Double Excitation Contribution (+/-): 0.4615 % / 1.0277 %
||T1||/||T2|| : 8.1335
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 | 87 | | 0.655486 |
| 2 2 | 2 1 | 88 | | 0.212862 |
| 3 3 | 1 1 | 110 | | 0.655486 |
| 3 3 | 2 1 | 111 | | 0.212862 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036845 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036845 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024406
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191179 5.202236
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191179 5.202235
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.121323611589503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2238 %
Double Excitation Contribution (+/-): 0.1646 % / 0.6117 %
||T1||/||T2|| : 11.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.938433 |
| 1 1 | 2 2 | 45 | | -0.266635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018824 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.019986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017621
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.464362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1633757854 4.4456812667
2 0.4202856816 11.4365551602
3 0.4614485141 12.5566528099
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.149126465891868
@@ 2 2 -459.892216569669642
@@ 2 3 -459.851053737192444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7509 %
Double Excitation Contribution : 12.2491 %
||T1||/||T2|| : 2.6765
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 | 47 | | 0.906029 |
| 1 2 | 2 1 | 48 | | -0.187756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.247304 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.093104 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.187351
Printed all double excitations greater than 0.069997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0015 %
Double Excitation Contribution : 7.9985 %
||T1||/||T2|| : 3.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.882839 |
| 1 2 | 3 1 | 49 | | -0.288732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056660 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.146968 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3357 %
Double Excitation Contribution : 6.6643 %
||T1||/||T2|| : 3.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.247599 |
| 1 2 | 3 1 | 49 | | 0.919153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084813 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062651 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.083220 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.082087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193221
Printed all double excitations greater than 0.051631
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= 0.461449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163387 4.445976
2 0.420284 11.436514
3 0.461447 12.556605
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.851055483316372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7510 %
Double Excitation Contribution : 12.2490 %
||T1||/||T2|| : 2.6766
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 | 47 | | 0.906033 |
| 1 2 | 2 1 | 48 | | -0.187737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.247303 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.093103 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.187351
Printed all double excitations greater than 0.069997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0013 %
Double Excitation Contribution : 7.9987 %
||T1||/||T2|| : 3.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.882852 |
| 1 2 | 3 1 | 49 | | -0.288701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056660 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.146973 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3359 %
Double Excitation Contribution : 6.6641 %
||T1||/||T2|| : 3.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.247538 |
| 1 2 | 3 1 | 49 | | 0.919173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084815 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062653 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.083210 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.082086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193221
Printed all double excitations greater than 0.051630
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= 0.420284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163559 4.450654
2 0.420341 11.438060
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.892161249537651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8156 %
Double Excitation Contribution : 12.1844 %
||T1||/||T2|| : 2.6846
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 | 47 | | 0.906410 |
| 1 2 | 2 1 | 48 | | -0.187629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.246384 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.092886 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.187420
Printed all double excitations greater than 0.069812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0515 %
Double Excitation Contribution : 7.9485 %
||T1||/||T2|| : 3.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.883150 |
| 1 2 | 3 1 | 49 | | -0.288769 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.146086 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.191887
Printed all double excitations greater than 0.056386
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164535 4.477225
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164532 4.477143
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.147970271469376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1386 %
Double Excitation Contribution : 11.8614 %
||T1||/||T2|| : 2.7259
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 | 47 | | 0.908290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.241753 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.091804 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.069663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.187764
Printed all double excitations greater than 0.068881
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.456380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1500982364 4.0843807787
2 0.4052111925 11.0263574444
3 0.4537276277 12.3465568047
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.162404014921378
@@ 2 2 -459.907291058809790
@@ 2 3 -459.858774623552506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2123 %
Double Excitation Contribution (+/-): 0.2028 % / 2.5850 %
||T1||/||T2|| : 5.9052
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 | 47 | | 0.947705 |
| 1 2 | 2 1 | 48 | | -0.209922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.109914 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.046244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6057 %
Double Excitation Contribution (+/-): 0.4908 % / 1.9035 %
||T1||/||T2|| : 6.3848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.868584 |
| 1 2 | 3 1 | 49 | | -0.381911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.041697 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.045441 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.074796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7653 %
Double Excitation Contribution (+/-): 0.4971 % / 1.7376 %
||T1||/||T2|| : 6.6143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.336152 |
| 1 2 | 3 1 | 49 | | 0.901711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.044221 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.037168 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.031060 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.036908 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.043984 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.040096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029898
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= 0.453728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150098 4.084376
2 0.405204 11.026165
3 0.453719 12.346323
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.858783226996820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2123 %
Double Excitation Contribution (+/-): 0.2028 % / 2.5849 %
||T1||/||T2|| : 5.9052
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 | 47 | | 0.947707 |
| 1 2 | 2 1 | 48 | | -0.209908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.109913 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.046244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6056 %
Double Excitation Contribution (+/-): 0.4909 % / 1.9036 %
||T1||/||T2|| : 6.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.868616 |
| 1 2 | 3 1 | 49 | | -0.381839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.041696 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.045444 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.074800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7654 %
Double Excitation Contribution (+/-): 0.4970 % / 1.7376 %
||T1||/||T2|| : 6.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.336063 |
| 1 2 | 3 1 | 49 | | 0.901751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.044224 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.037169 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.031061 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.036903 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.043976 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.040095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
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= 0.405204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150258 4.088731
2 0.405264 11.027784
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.907238625293473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2310 %
Double Excitation Contribution (+/-): 0.2016 % / 2.5674 %
||T1||/||T2|| : 5.9257
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 | 47 | | 0.947845 |
| 1 2 | 2 1 | 48 | | -0.209742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.109373 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.046116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.033281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6300 %
Double Excitation Contribution (+/-): 0.4847 % / 1.8853 %
||T1||/||T2|| : 6.4182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.868807 |
| 1 2 | 3 1 | 49 | | -0.381832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.041270 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.044973 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.074252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030790
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150998 4.108874
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150998 4.108870
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.161504067956798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3096 %
Double Excitation Contribution (+/-): 0.1969 % / 2.4936 %
||T1||/||T2|| : 6.0141
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 | 47 | | 0.948413 |
| 1 2 | 2 1 | 48 | | -0.209057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.107094 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.045540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.032805
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.464362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1633757854 4.4456812667
2 0.4202856816 11.4365551602
3 0.4614485141 12.5566528099
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.149126465891868
@@ 3 2 -459.892216569669586
@@ 3 3 -459.851053737192444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7509 %
Double Excitation Contribution : 12.2491 %
||T1||/||T2|| : 2.6765
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 | 58 | | 0.906029 |
| 1 3 | 2 1 | 59 | | -0.187756 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.247304 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.093104 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.187351
Printed all double excitations greater than 0.069997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0015 %
Double Excitation Contribution : 7.9985 %
||T1||/||T2|| : 3.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.882839 |
| 1 3 | 3 1 | 60 | | -0.288732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056660 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.146968 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3357 %
Double Excitation Contribution : 6.6643 %
||T1||/||T2|| : 3.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.247599 |
| 1 3 | 3 1 | 60 | | 0.919153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.082087 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.083220 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062651 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193221
Printed all double excitations greater than 0.051631
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= 0.461449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163387 4.445976
2 0.420284 11.436514
3 0.461447 12.556605
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.851055483316372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7510 %
Double Excitation Contribution : 12.2490 %
||T1||/||T2|| : 2.6766
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 | 58 | | 0.906033 |
| 1 3 | 2 1 | 59 | | -0.187737 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.247303 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.093103 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.187351
Printed all double excitations greater than 0.069997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0013 %
Double Excitation Contribution : 7.9987 %
||T1||/||T2|| : 3.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.882852 |
| 1 3 | 3 1 | 60 | | -0.288701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056660 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.146973 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3359 %
Double Excitation Contribution : 6.6641 %
||T1||/||T2|| : 3.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.247538 |
| 1 3 | 3 1 | 60 | | 0.919173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.082086 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.083210 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062653 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193221
Printed all double excitations greater than 0.051630
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= 0.420284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163559 4.450654
2 0.420341 11.438060
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.892161249537651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8156 %
Double Excitation Contribution : 12.1844 %
||T1||/||T2|| : 2.6846
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 | 58 | | 0.906410 |
| 1 3 | 2 1 | 59 | | -0.187629 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.246384 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.092886 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.187420
Printed all double excitations greater than 0.069812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0515 %
Double Excitation Contribution : 7.9485 %
||T1||/||T2|| : 3.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.883150 |
| 1 3 | 3 1 | 60 | | -0.288769 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.146086 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.191887
Printed all double excitations greater than 0.056386
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164535 4.477225
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164532 4.477143
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.147970271469319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1386 %
Double Excitation Contribution : 11.8614 %
||T1||/||T2|| : 2.7259
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 | 58 | | 0.908290 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.241753 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.091804 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.069663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.187764
Printed all double excitations greater than 0.068881
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.456380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1500982364 4.0843807787
2 0.4052111925 11.0263574444
3 0.4537276277 12.3465568047
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.162404014921378
@@ 3 2 -459.907291058809733
@@ 3 3 -459.858774623552449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2123 %
Double Excitation Contribution (+/-): 0.2028 % / 2.5850 %
||T1||/||T2|| : 5.9052
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 | 58 | | 0.947705 |
| 1 3 | 2 1 | 59 | | -0.209922 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.109914 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.046244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6057 %
Double Excitation Contribution (+/-): 0.4908 % / 1.9035 %
||T1||/||T2|| : 6.3848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.868584 |
| 1 3 | 3 1 | 60 | | -0.381911 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.041697 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.045441 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.074796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7653 %
Double Excitation Contribution (+/-): 0.4971 % / 1.7376 %
||T1||/||T2|| : 6.6143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.336152 |
| 1 3 | 3 1 | 60 | | 0.901711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.040096 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.044221 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.036908 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.043984 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.031060 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.037168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029898
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= 0.453728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150098 4.084376
2 0.405204 11.026165
3 0.453719 12.346323
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.858783226996820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2123 %
Double Excitation Contribution (+/-): 0.2028 % / 2.5849 %
||T1||/||T2|| : 5.9052
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 | 58 | | 0.947707 |
| 1 3 | 2 1 | 59 | | -0.209908 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.109913 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.046244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6056 %
Double Excitation Contribution (+/-): 0.4909 % / 1.9036 %
||T1||/||T2|| : 6.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.868616 |
| 1 3 | 3 1 | 60 | | -0.381839 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.041696 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.045444 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.074800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7654 %
Double Excitation Contribution (+/-): 0.4970 % / 1.7376 %
||T1||/||T2|| : 6.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.336063 |
| 1 3 | 3 1 | 60 | | 0.901751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.040095 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.044224 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.036903 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.043976 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.031061 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.037169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
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= 0.405204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150258 4.088731
2 0.405264 11.027784
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.907238625293473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2310 %
Double Excitation Contribution (+/-): 0.2016 % / 2.5674 %
||T1||/||T2|| : 5.9257
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 | 58 | | 0.947845 |
| 1 3 | 2 1 | 59 | | -0.209742 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.109373 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.046116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.033281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6300 %
Double Excitation Contribution (+/-): 0.4847 % / 1.8853 %
||T1||/||T2|| : 6.4182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.868807 |
| 1 3 | 3 1 | 60 | | -0.381832 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.041270 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.044973 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.074252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030790
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150998 4.108874
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150998 4.108870
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.161504067956798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3096 %
Double Excitation Contribution (+/-): 0.1969 % / 2.4936 %
||T1||/||T2|| : 6.0141
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 | 58 | | 0.948413 |
| 1 3 | 2 1 | 59 | | -0.209057 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.107094 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.045540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.032805
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.544797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4918315991 13.3834186090
2 0.4937915727 13.4367522052
3 0.5347646737 14.5516869981
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.820670652202125
@@ 4 2 -459.818710678547234
@@ 4 3 -459.777737577570122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4172 %
Double Excitation Contribution : 6.5828 %
||T1||/||T2|| : 3.7671
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 | | 0.662156 |
| 3 2 | 1 1 | 23 | | 0.662157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052552 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071881 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061395 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052552 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071881 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.193305
Printed all double excitations greater than 0.051314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6930 %
Double Excitation Contribution : 6.3070 %
||T1||/||T2|| : 3.8543
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 | | -0.654458 |
| 3 2 | 1 1 | 23 | | 0.654459 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.072357 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.072357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193590
Printed all double excitations greater than 0.050227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.3996 %
Double Excitation Contribution : 75.6004 %
||T1||/||T2|| : 0.5681
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 | | 0.338565 |
| 3 2 | 2 1 | 24 | | 0.338569 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.785308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.098792
Printed all double excitations greater than 0.173897
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= 0.534765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491843 13.383723
2 0.493800 13.436979
3 0.535190 14.563268
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= 0.535190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491843 13.383722
2 0.493800 13.436982
3 0.535173 14.562795
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.777329362752255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4282 %
Double Excitation Contribution : 6.5718 %
||T1||/||T2|| : 3.7705
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 | | 0.662192 |
| 3 2 | 1 1 | 23 | | 0.662193 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052504 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071823 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061355 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052503 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071823 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.193316
Printed all double excitations greater than 0.051271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6999 %
Double Excitation Contribution : 6.3001 %
||T1||/||T2|| : 3.8565
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 | | -0.654482 |
| 3 2 | 1 1 | 23 | | 0.654481 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.072299 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.072299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193597
Printed all double excitations greater than 0.050200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7812 %
Double Excitation Contribution : 74.2188 %
||T1||/||T2|| : 0.5894
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 | | 0.347864 |
| 3 2 | 2 1 | 24 | | 0.347865 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.777236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.101550
Printed all double excitations greater than 0.172301
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= 0.493800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491886 13.384905
2 0.493835 13.437931
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.818667369440959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4774 %
Double Excitation Contribution : 6.5226 %
||T1||/||T2|| : 3.7857
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 | | 0.662391 |
| 3 2 | 1 1 | 23 | | 0.662391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052326 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071434 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061208 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052326 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071434 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193367
Printed all double excitations greater than 0.051079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7334 %
Double Excitation Contribution : 6.2666 %
||T1||/||T2|| : 3.8675
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 | | -0.654610 |
| 3 2 | 1 1 | 23 | | 0.654610 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071884 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.071884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.193632
Printed all double excitations greater than 0.050066
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491886 13.384909
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.820615870575296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4774 %
Double Excitation Contribution : 6.5226 %
||T1||/||T2|| : 3.7857
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 | | 0.662391 |
| 3 2 | 1 1 | 23 | | 0.662391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052326 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071434 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061208 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052326 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071434 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193367
Printed all double excitations greater than 0.051079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.524961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4794030287 13.0452200052
2 0.4880049563 13.2792903622
3 0.4959860686 13.4964674749
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.833099222584337
@@ 4 2 -459.824497294976823
@@ 4 3 -459.816516182697512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2620 %
Double Excitation Contribution (+/-): 0.3502 % / 1.3878 %
||T1||/||T2|| : 7.5191
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 | | 0.665889 |
| 2 3 | 2 1 | 47 | | 0.201917 |
| 3 2 | 1 1 | 23 | | 0.665889 |
| 3 2 | 2 1 | 24 | | 0.201917 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.037163 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.037163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4368 %
Double Excitation Contribution (+/-): 0.2847 % / 76.2784 %
||T1||/||T2|| : 0.5533
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 | | 0.337781 |
| 3 2 | 1 1 | 23 | | -0.337781 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.797676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.096823
Printed all double excitations greater than 0.175001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7499 %
Double Excitation Contribution (+/-): 0.3819 % / 2.8682 %
||T1||/||T2|| : 5.4561
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 | | 0.664434 |
| 3 2 | 1 1 | 23 | | -0.664434 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.104358 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.038556 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.038556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036056
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= 0.495986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479417 13.045590
2 0.489525 13.320660
3 0.496132 13.500430
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= 0.496132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479417 13.045598
2 0.489518 13.320467
3 0.496131 13.500419
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.816370970601042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2676 %
Double Excitation Contribution (+/-): 0.3487 % / 1.3837 %
||T1||/||T2|| : 7.5314
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 | | 0.665903 |
| 2 3 | 2 1 | 47 | | 0.201952 |
| 3 2 | 1 1 | 23 | | 0.665903 |
| 3 2 | 2 1 | 24 | | 0.201952 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.037082 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.037082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0601 %
Double Excitation Contribution (+/-): 0.2873 % / 67.6526 %
||T1||/||T2|| : 0.6869
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 | | 0.397161 |
| 3 2 | 1 1 | 23 | | -0.397161 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.749597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.113243
Printed all double excitations greater than 0.164851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1031 %
Double Excitation Contribution (+/-): 0.3815 % / 3.5154 %
||T1||/||T2|| : 4.9660
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 | | 0.661016 |
| 2 3 | 2 1 | 47 | | 0.199516 |
| 3 2 | 1 1 | 23 | | -0.661016 |
| 3 2 | 2 1 | 24 | | -0.199516 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.128374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039481
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= 0.489518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479424 13.045795
2 0.489851 13.329525
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= 0.489851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479425 13.045812
2 0.489840 13.329216
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.822662545854939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2701 %
Double Excitation Contribution (+/-): 0.3481 % / 1.3818 %
||T1||/||T2|| : 7.5370
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 | | 0.665915 |
| 2 3 | 2 1 | 47 | | 0.201935 |
| 3 2 | 1 1 | 23 | | 0.665915 |
| 3 2 | 2 1 | 24 | | 0.201935 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.037024 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.037024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4705 %
Double Excitation Contribution (+/-): 0.2880 % / 65.2415 %
||T1||/||T2|| : 0.7253
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 | | 0.412071 |
| 3 2 | 1 1 | 23 | | -0.412071 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.735652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.117423
Printed all double excitations greater than 0.161901
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479429 13.045916
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.833073654281122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2720 %
Double Excitation Contribution (+/-): 0.3476 % / 1.3804 %
||T1||/||T2|| : 7.5412
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 | | 0.665920 |
| 2 3 | 2 1 | 47 | | 0.201941 |
| 3 2 | 1 1 | 23 | | 0.665920 |
| 3 2 | 2 1 | 24 | | 0.201941 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.036992 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.036992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026291
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0504024112
Total MP2 energy: -460.2805248620
Total CC2 energy: -460.2817306434
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3472277 | 9.44855 | 76207.665 | 96.85 |
| ^1A1 | 2 | 0.4966416 | 13.51431 | 109000.230 | 96.74 |
| ^1A1 | 3 | 0.5233176 | 14.24020 | 114854.928 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1898424 | 5.16587 | 41665.585 | 99.50 |
| ^3A1 | 2 | 0.4635530 | 12.61392 | 101738.124 | 99.06 |
| ^3A1 | 3 | 0.4828812 | 13.13987 | 105980.168 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1781138 | 4.84672 | 39091.468 | 95.09 |
| ^1B1 | 2 | 0.4243356 | 11.54676 | 93130.898 | 95.38 |
| ^1B1 | 3 | 0.4634259 | 12.61046 | 101710.230 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1595056 | 4.34037 | 35007.430 | 98.80 |
| ^3B1 | 2 | 0.4091155 | 11.13260 | 89790.477 | 98.67 |
| ^3B1 | 3 | 0.4547012 | 12.37305 | 99795.381 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1781138 | 4.84672 | 39091.468 | 95.09 |
| ^1B2 | 2 | 0.4243356 | 11.54676 | 93130.898 | 95.38 |
| ^1B2 | 3 | 0.4634259 | 12.61046 | 101710.230 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1595056 | 4.34037 | 35007.430 | 98.80 |
| ^3B2 | 2 | 0.4091155 | 11.13260 | 89790.477 | 98.67 |
| ^3B2 | 3 | 0.4547012 | 12.37305 | 99795.381 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4966416 | 13.51430 | 109000.220 | 96.24 |
| ^1A2 | 2 | 0.4988122 | 13.57337 | 109476.633 | 96.38 |
| ^1A2 | 3 | 0.5491175 | 14.94225 | 120517.362 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4828802 | 13.13984 | 105979.959 | 98.90 |
| ^3A2 | 2 | 0.5003284 | 13.61463 | 109809.390 | 98.75 |
| ^3A2 | 3 | 0.5281595 | 14.37195 | 115917.609 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9345029697
2 ^1A1 -459.7850890466
3 ^1A1 -459.7584130828
1 ^3A1 -460.0918882685
2 ^3A1 -459.8181776378
3 ^3A1 -459.7988494635
1 ^1B1 -460.1036168074
2 ^1B1 -459.8573950450
3 ^1B1 -459.8183047338
1 ^3B1 -460.1222250542
2 ^3B1 -459.8726151219
3 ^3B1 -459.8270294281
1 ^1B2 -460.1036168074
2 ^1B2 -459.8573950450
3 ^1B2 -459.8183047338
1 ^3B2 -460.1222250542
2 ^3B2 -459.8726151219
3 ^3B2 -459.8270294281
1 ^1A2 -459.7850890918
2 ^1A2 -459.7829183987
3 ^1A2 -459.7326131315
1 ^3A2 -459.7988504175
2 ^3A2 -459.7814022440
3 ^3A2 -459.7535711519
Total SCF energy: -460.0504024112
Total RSTAR energy: -460.2817306434
Total CCSD energy: -460.3011068640
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3448576 | 9.38405 | 75687.500 | 94.30 |
| ^1A1 | 2 | 0.4939254 | 13.44039 | 108404.085 | 95.53 |
| ^1A1 | 3 | 0.5203148 | 14.15848 | 114195.890 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1894650 | 5.15560 | 41582.750 | 99.32 |
| ^3A1 | 2 | 0.4618538 | 12.56768 | 101365.185 | 98.86 |
| ^3A1 | 3 | 0.4808717 | 13.08519 | 105539.142 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1707883 | 4.64739 | 37483.694 | 90.60 |
| ^1B1 | 2 | 0.4236529 | 11.52818 | 92981.071 | 94.01 |
| ^1B1 | 3 | 0.4643618 | 12.63593 | 101915.643 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1552941 | 4.22577 | 34083.115 | 97.88 |
| ^3B1 | 2 | 0.4077750 | 11.09612 | 89496.273 | 98.36 |
| ^3B1 | 3 | 0.4563795 | 12.41872 | 100163.732 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1707883 | 4.64739 | 37483.694 | 90.60 |
| ^1B2 | 2 | 0.4236529 | 11.52818 | 92981.071 | 94.01 |
| ^1B2 | 3 | 0.4643618 | 12.63593 | 101915.643 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1552941 | 4.22577 | 34083.115 | 97.88 |
| ^3B2 | 2 | 0.4077750 | 11.09612 | 89496.273 | 98.36 |
| ^3B2 | 3 | 0.4563795 | 12.41872 | 100163.732 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4939245 | 13.44037 | 108403.895 | 94.97 |
| ^1A2 | 2 | 0.4958772 | 13.49351 | 108832.467 | 95.14 |
| ^1A2 | 3 | 0.5447971 | 14.82468 | 119569.141 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4808734 | 13.08523 | 105539.510 | 98.68 |
| ^3A2 | 2 | 0.4972103 | 13.52978 | 109125.040 | 98.49 |
| ^3A2 | 3 | 0.5249606 | 14.28490 | 115215.524 | 98.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9562492363
2 ^1A1 -459.8071815053
3 ^1A1 -459.7807920985
1 ^3A1 -460.1116419106
2 ^3A1 -459.8392530956
3 ^3A1 -459.8202351477
1 ^1B1 -460.1303185842
2 ^1B1 -459.8774539299
3 ^1B1 -459.8367450239
1 ^3B1 -460.1458127626
2 ^3B1 -459.8933318355
3 ^3B1 -459.8447273176
1 ^1B2 -460.1303185842
2 ^1B2 -459.8774539299
3 ^1B2 -459.8367450239
1 ^3B2 -460.1458127626
2 ^3B2 -459.8933318355
3 ^3B2 -459.8447273176
1 ^1A2 -459.8071823733
2 ^1A2 -459.8052296537
3 ^1A2 -459.7563097670
1 ^3A2 -459.8202334677
2 ^3A2 -459.8038965924
3 ^3A2 -459.7761463045
Total SCF energy: -460.0504024112
Total RSTAR energy: -460.3011068640
Total CC3 energy: -460.3125022513
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3404190 | 9.26327 | 74713.332 | 93.16 |
| ^1A1 | 2 | 0.4918894 | 13.38499 | 107957.246 | 94.22 |
| ^1A1 | 3 | 0.5149057 | 14.01130 | 113008.727 | 83.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1911786 | 5.20224 | 41958.861 | 99.22 |
| ^3A1 | 2 | 0.4610040 | 12.54456 | 101178.685 | 98.51 |
| ^3A1 | 3 | 0.4794289 | 13.04592 | 105222.473 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1645320 | 4.47714 | 36110.595 | 88.14 |
| ^1B1 | 2 | 0.4203410 | 11.43806 | 92254.186 | 92.05 |
| ^1B1 | 3 | 0.4614468 | 12.55661 | 101275.858 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1509982 | 4.10887 | 33140.270 | 97.31 |
| ^3B1 | 2 | 0.4052636 | 11.02778 | 88945.084 | 97.63 |
| ^3B1 | 3 | 0.4537190 | 12.34632 | 99579.815 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1645320 | 4.47714 | 36110.595 | 88.14 |
| ^1B2 | 2 | 0.4203410 | 11.43806 | 92254.186 | 92.05 |
| ^1B2 | 3 | 0.4614468 | 12.55661 | 101275.858 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1509982 | 4.10887 | 33140.270 | 97.31 |
| ^3B2 | 2 | 0.4052636 | 11.02778 | 88945.084 | 97.63 |
| ^3B2 | 3 | 0.4537190 | 12.34632 | 99579.815 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4918864 | 13.38491 | 107956.581 | 93.48 |
| ^1A2 | 2 | 0.4938349 | 13.43793 | 108384.228 | 93.73 |
| ^1A2 | 3 | 0.5351729 | 14.56280 | 117456.871 | 25.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4794286 | 13.04592 | 105222.414 | 98.27 |
| ^3A2 | 2 | 0.4898397 | 13.32922 | 107507.388 | 34.47 |
| ^3A2 | 3 | 0.4961313 | 13.50042 | 108888.229 | 96.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9720832614
2 ^1A1 -459.8206128413
3 ^1A1 -459.7975966007
1 ^3A1 -460.1213236116
2 ^3A1 -459.8514982362
3 ^3A1 -459.8330733846
1 ^1B1 -460.1479702715
2 ^1B1 -459.8921612495
3 ^1B1 -459.8510554833
1 ^3B1 -460.1615040680
2 ^3B1 -459.9072386253
3 ^3B1 -459.8587832270
1 ^1B2 -460.1479702715
2 ^1B2 -459.8921612495
3 ^1B2 -459.8510554833
1 ^3B2 -460.1615040680
2 ^3B2 -459.9072386253
3 ^3B2 -459.8587832270
1 ^1A2 -459.8206158706
2 ^1A2 -459.8186673694
3 ^1A2 -459.7773293628
1 ^3A2 -459.8330736543
2 ^3A2 -459.8226625459
3 ^3A2 -459.8163709706
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16329.270 4111.782
Date and time (Linux) : Wed Jan 22 19:53:58 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 32 minutes 15 seconds
Total wall time used in DALTON: 1 hour 8 minutes 33 seconds
Date and time (Linux) : Wed Jan 22 19:53:58 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink