loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8755 lines
372 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 21:02:36 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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
2 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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
9 : 0.00000000 0.00000000 0.26969689 Isotope 1
3 : 0.00000000 0.00000000 -0.73030311 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7303031074
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.434813 0.000000 1.000000 0.000000
IC 1.434813 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 352226.39 MHz ( 11.749008 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.23636271 0.60077405 2.00396652
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.52 seconds
Total CPU time used in HERMIT: 4.84 seconds
Total wall time used in HERMIT: 1.23 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.412946 -3.312766 -1.172966 -0.311519 -0.173064
-0.105938
Huckel EWMO eigenvalues for symmetry : 2
-0.749063 -0.110937
Huckel EWMO eigenvalues for symmetry : 3
-0.749063 -0.110937
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:02:37 2020
Host name : nazare087.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 12
@ 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 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 1.24 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -101.580985671 8.77D+00 -1.02D+02 4 1 1 0
Virial theorem: -V/T = 1.867933
@ MULPOP Li 0.99; F -0.99;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.657283444 2.32D+00 -2.08D+00 4 1 1 0
Virial theorem: -V/T = 1.964468
@ MULPOP Li -1.30; F 1.30;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.015201469 7.60D-01 -3.58D-01 4 1 1 0
Virial theorem: -V/T = 1.941962
@ MULPOP Li -1.96; F 1.96;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.103047482 3.53D-01 -8.78D-02 4 1 1 0
Virial theorem: -V/T = 1.948970
@ MULPOP Li -2.01; F 2.01;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.136304336 1.62D-01 -3.33D-02 4 1 1 0
Virial theorem: -V/T = 1.946272
@ MULPOP Li -1.97; F 1.97;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -104.144418145 4.39D-02 -8.11D-03 4 1 1 0
Virial theorem: -V/T = 1.946283
@ MULPOP Li -2.01; F 2.01;
-----------------------------------------------------------------------------
@ 7 -104.145089515 1.17D-02 -6.71D-04 4 1 1 0
Virial theorem: -V/T = 1.946373
@ MULPOP Li -2.03; F 2.03;
-----------------------------------------------------------------------------
@ 8 -104.145141392 3.98D-03 -5.19D-05 4 1 1 0
Virial theorem: -V/T = 1.946225
@ MULPOP Li -2.04; F 2.04;
-----------------------------------------------------------------------------
@ 9 -104.145145219 6.71D-04 -3.83D-06 4 1 1 0
Virial theorem: -V/T = 1.946256
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 10 -104.145145312 1.00D-04 -9.31D-08 4 1 1 0
Virial theorem: -V/T = 1.946247
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 11 -104.145145315 2.64D-05 -2.52D-09 4 1 1 0
Virial theorem: -V/T = 1.946247
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 12 -104.145145315 8.02D-06 -1.20D-10 4 1 1 0
Virial theorem: -V/T = 1.946247
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 13 -104.145145315 9.03D-07 -1.01D-11 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -104.145145314813 9.03D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -27.00974734 -4.23142547 -1.71481085 -0.24992307 0.01094450
0.04771145 0.08285637 0.14939067 0.16862541 0.17536519
0.26396634 0.34401631 0.39388375 0.43378646 0.47266791
0.49762634 0.58435787 0.66455808 0.80101663 0.91307507
0.93632939 1.14403125 1.16261981 1.23220469
2 B1 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173
0.42003209 0.48642233 0.49401797 0.64667752 0.89370902
1.06761751 1.21173350 1.24574847 1.32730931 1.32911006
1.69060468 2.21757934 2.43325522 3.65999025 4.26063327
4.43973725
3 B2 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173
0.42003209 0.48642233 0.49401797 0.64667752 0.89370902
1.06761751 1.21173350 1.24574847 1.32730931 1.32911006
1.69060468 2.21757934 2.43325522 3.65999025 4.26063327
4.43973725
4 A2 0.16862541 0.43378646 0.49762634 0.91307507 1.14403125
1.24180667 1.32335700 1.77964671 2.53722789 4.51608097
5.78817342 11.07630384 11.42342336 14.47139574 15.03132197
31.31374507
E(LUMO) : 0.01094450 au (symmetry 1)
- E(HOMO) : -0.24992307 au (symmetry 1)
------------------------------------------
gap : 0.26086757 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.883 1.070
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.145145314813
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -131.145145314813
@ Final gradient norm: 0.000000902668
Date and time (Linux) : Wed Jan 22 21:02:38 2020
Host name : nazare087.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 Li :s 0.0171 -1.3687 0.0598 -0.0168 -0.0092 0.1300 0.1305
2 Li :s 0.0354 -0.6716 -0.3896 0.0593 -0.0684 0.2285 0.3118
3 Li :s -0.0144 -1.5725 0.2981 0.1346 12.4149 27.4080 21.2661
4 Li :s -0.0085 -1.5594 0.2868 0.2553 -27.3956 -50.3987 -55.2320
5 Li :s 0.0002 0.0502 -0.0095 0.0834 3.2748 5.4437 4.1548
6 Li :pz -0.0135 -0.3479 0.0032 -0.3534 0.0506 0.0221 -0.1612
7 Li :pz 0.0003 0.0230 -0.0469 -0.0255 -1.4622 1.4249 -6.3148
8 Li :pz 0.0000 0.0004 0.0014 -0.0164 -0.3024 0.5621 -2.6054
9 Li :pz -0.0000 -0.0002 -0.0003 0.0022 0.8369 -0.9061 1.4529
10 Li :dxx 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355
11 Li :dyy 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355
12 Li :dzz -0.0026 0.0640 -0.0158 -0.0155 0.0048 0.1646 -0.3508
13 Li :dxx 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663
14 Li :dyy 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663
15 Li :dzz 0.0034 0.4414 -0.0966 0.0656 0.4114 0.5136 2.3396
16 Li :dxx 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644
17 Li :dyy 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644
18 Li :dzz 0.0014 0.2388 -0.0438 0.0149 3.1809 5.4796 6.2847
19 Li :fxxz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379
20 Li :fyyz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379
21 Li :fzzz -0.0012 -0.0231 -0.0021 -0.0169 0.0890 0.0286 0.2446
22 Li :fxxz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770
23 Li :fyyz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770
24 Li :fzzz -0.0001 -0.0010 0.0010 -0.0025 0.1601 -0.1363 0.6513
25 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008
26 Li :g500 -0.0001 -0.0074 0.0029 0.0025 -0.0230 -0.0068 0.0016
27 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812
28 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008
29 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812
30 Li :g500 -0.0003 -0.0119 0.0011 -0.0029 0.0056 0.0157 -0.0942
31 F :s -1.0018 0.0142 -0.0002 -0.0049 0.0021 -0.0012 0.0074
32 F :s -0.0116 -0.5092 -0.8449 -0.2915 0.0001 0.0603 0.0813
33 F :s -0.0006 -0.0165 -0.0110 -0.0199 -0.0127 0.0483 -0.0708
34 F :s 0.0178 0.5305 -0.0770 0.0807 0.2256 0.0836 0.6110
35 F :s 0.0167 0.6020 -0.3018 0.3333 0.9185 -0.7606 5.5336
36 F :pz 0.0340 0.4622 -0.5629 0.1940 -0.0832 -0.0309 0.0917
37 F :pz -0.0189 -0.0069 -0.0083 0.0268 0.0249 0.0666 0.1063
38 F :pz -0.0229 -0.5043 0.2807 -0.1880 -0.1012 -0.3394 -0.5889
39 F :pz -0.0027 -0.0914 0.2461 -0.0923 -0.1210 -0.8902 0.0554
43 F :dxx -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044
44 F :dyy -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044
45 F :dzz 0.0041 -0.0646 0.0085 -0.0233 0.0068 0.0111 -0.0009
46 F :dxx 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077
47 F :dyy 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077
48 F :dzz 0.0021 0.0722 -0.0074 0.0256 0.0194 0.0630 0.0208
52 F :fxxz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410
53 F :fyyz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410
54 F :fzzz 0.0001 0.0177 -0.0138 0.0096 0.0083 0.0253 0.0385
Orbital 8 9 10 11 12 13 14
1 Li :s -0.1311 -0.0000 -0.4231 -0.1466 -0.0149 -0.4864 -0.0000
2 Li :s -0.2783 -0.0000 -0.7771 -0.1875 0.3648 -0.7115 -0.0000
3 Li :s 44.2158 0.0000 -37.0740 -30.1616 23.1960 -54.5318 0.0000
4 Li :s -80.8141 0.0000 65.6183 98.3701 -26.6523 100.4632 0.0000
5 Li :s 5.5768 -0.0000 -4.3637 -4.7781 1.5029 -4.8125 -0.0000
6 Li :pz -0.2152 0.0000 0.1212 0.0403 0.4558 0.0995 0.0000
7 Li :pz 1.8050 -0.0000 -2.6814 15.9483 7.3991 -12.6286 -0.0000
8 Li :pz 0.9370 0.0000 -1.3579 3.6193 1.4289 -2.0837 0.0000
9 Li :pz -0.4183 -0.0000 0.5340 -1.0094 -0.3641 0.5241 -0.0000
10 Li :dxx -0.0317 0.3891 -0.1312 -0.7023 -0.4789 -0.4380 0.7585
11 Li :dyy -0.0317 -0.3891 -0.1312 -0.7023 -0.4789 -0.4380 -0.7585
12 Li :dzz 0.6925 -0.0000 -0.0029 0.6266 1.2699 -1.7662 -0.0000
13 Li :dxx 1.2284 -1.7793 0.3083 -3.8624 0.2841 0.8518 -3.5187
14 Li :dyy 1.2284 1.7793 0.3083 -3.8624 0.2841 0.8518 3.5187
15 Li :dzz -0.7674 -0.0000 -1.8756 -4.8664 -4.6817 -0.4852 -0.0000
16 Li :dxx 9.0222 0.8884 -7.9544 -12.6027 2.6925 -12.7858 0.7972
17 Li :dyy 9.0222 -0.8884 -7.9544 -12.6027 2.6925 -12.7858 -0.7972
18 Li :dzz 10.0013 -0.0000 -6.9063 -12.5708 3.9139 -12.3794 -0.0000
19 Li :fxxz 0.0116 -0.0229 0.1586 -0.9086 -0.3479 0.3957 0.0842
20 Li :fyyz 0.0116 0.0229 0.1586 -0.9086 -0.3479 0.3957 -0.0842
21 Li :fzzz 0.1224 0.0000 0.0157 -0.6570 -0.1193 -0.1149 0.0000
22 Li :fxxz -0.2768 0.0548 0.2505 -1.7238 -0.7102 1.5103 -0.3047
23 Li :fyyz -0.2768 -0.0548 0.2505 -1.7238 -0.7102 1.5103 0.3047
24 Li :fzzz -0.1375 0.0000 0.2957 -1.7321 -0.8502 1.0329 0.0000
25 Li :g500 -0.0489 0.1375 -0.0489 -0.0223 -0.1010 -0.1056 0.2603
26 Li :g500 -0.0978 0.0000 -0.0978 -0.0446 -0.2021 -0.2111 0.0000
27 Li :g500 0.1059 0.1370 0.0477 0.1010 0.2355 -0.3016 0.2523
28 Li :g500 -0.0489 -0.1375 -0.0489 -0.0223 -0.1010 -0.1056 -0.2603
29 Li :g500 0.1059 -0.1370 0.0477 0.1010 0.2355 -0.3016 -0.2523
30 Li :g500 0.1850 -0.0000 0.0796 0.1489 0.3578 -0.3068 -0.0000
31 F :s -0.0026 0.0000 0.0078 -0.0171 0.0072 0.0140 -0.0000
32 F :s -0.1359 -0.0000 0.0994 -0.0102 0.2298 -0.1131 -0.0000
33 F :s 0.0396 0.0000 -0.0876 0.1847 -0.0073 -0.3299 0.0000
34 F :s 0.5842 0.0000 0.1010 -1.4340 -0.3074 -0.6091 0.0000
35 F :s -1.7403 -0.0000 0.7745 -13.3209 -5.4855 7.3678 -0.0000
36 F :pz 0.1304 0.0000 0.0445 0.2462 -0.3643 -0.0131 0.0000
37 F :pz 0.0840 -0.0000 -0.1576 -0.2018 0.0313 -0.2123 -0.0000
38 F :pz -0.3930 0.0000 0.8526 1.0434 -0.1117 1.1853 0.0000
39 F :pz -1.8561 0.0000 1.2559 -0.0007 -1.5304 7.2965 0.0000
43 F :dxx 0.0039 0.0031 -0.0071 0.0206 0.0066 -0.0171 -0.0053
44 F :dyy 0.0039 -0.0031 -0.0071 0.0206 0.0066 -0.0171 0.0053
45 F :dzz -0.0005 0.0000 -0.0117 -0.0189 -0.0104 -0.0597 0.0000
46 F :dxx 0.1255 0.0194 -0.0295 -0.0284 0.0102 -0.2827 -0.0437
47 F :dyy 0.1255 -0.0194 -0.0295 -0.0284 0.0102 -0.2827 0.0437
48 F :dzz 0.1498 0.0000 -0.1080 -0.0337 -0.0656 -0.4725 0.0000
52 F :fxxz 0.0307 -0.0017 -0.0675 -0.0731 0.0127 -0.0874 0.0033
53 F :fyyz 0.0307 0.0017 -0.0675 -0.0731 0.0127 -0.0874 -0.0033
54 F :fzzz 0.0302 -0.0000 -0.0586 -0.0689 0.0205 -0.0702 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613
2 Li :px 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996
3 Li :px 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316
4 Li :px -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887
5 Li :dxz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817
6 Li :dxz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819
7 Li :dxz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137
8 Li :fxxx -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
9 Li :fxyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
10 Li :fxzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419
11 Li :fxxx -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
12 Li :fxyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
13 Li :fxzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880
14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045
17 F :px -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126
18 F :px -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874
19 F :px 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662
20 F :px 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736
22 F :dxz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002
23 F :dxz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720
27 F :fxxx -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
28 F :fxyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
29 F :fxzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004
Orbital 8 9 10 11
1 Li :px -0.0000 -0.2934 -0.4273 -0.3047
2 Li :px -0.0000 -37.3198 25.5966 -17.7327
3 Li :px -0.0000 -3.4846 1.5869 -0.2320
4 Li :px 0.0000 0.7482 -0.3134 0.0009
5 Li :dxz -0.0000 -3.7339 5.6868 -1.8176
6 Li :dxz 0.0000 -2.2924 -10.4995 0.8346
7 Li :dxz 0.0000 0.5088 1.3324 -0.0376
8 Li :fxxx 0.0808 1.3051 -0.9163 0.3457
9 Li :fxyy -0.2425 1.3051 -0.9163 0.3457
10 Li :fxzz -0.0000 -0.1274 0.3425 0.5686
11 Li :fxxx -0.2621 3.5011 -2.2023 1.4537
12 Li :fxyy 0.7864 3.5011 -2.2023 1.4537
13 Li :fxzz 0.0000 3.0760 -2.0734 0.5483
14 Li :g500 -0.0073 -0.3281 1.3005 -0.5969
15 Li :g500 0.0220 -0.3281 1.3005 -0.5969
16 Li :g500 -0.0000 -0.5558 1.4925 -0.3232
17 F :px -0.0000 0.4810 -0.0827 -0.2317
18 F :px -0.0000 -0.6072 0.3849 0.7511
19 F :px 0.0000 2.8227 -1.7876 -3.1982
20 F :px 0.0000 18.3160 -12.9891 11.8385
21 F :dxz -0.0000 0.0045 0.0115 0.0151
22 F :dxz -0.0000 -0.0185 0.0345 -0.0007
23 F :dxz 0.0000 -0.3196 0.2433 -0.4002
24 F :fxxx 0.0006 0.0006 0.0017 0.0107
25 F :fxyy -0.0017 0.0006 0.0017 0.0107
27 F :fxxx -0.0036 -0.1899 0.1332 0.3159
28 F :fxyy 0.0109 -0.1899 0.1332 0.3159
29 F :fxzz 0.0000 -0.1826 0.1242 0.3428
30 F :g500 0.0002 0.0048 0.0004 0.0102
31 F :g500 -0.0006 0.0048 0.0004 0.0102
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613
2 Li :py 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996
3 Li :py 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316
4 Li :py -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887
5 Li :dyz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817
6 Li :dyz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819
7 Li :dyz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137
8 Li :fxxy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
9 Li :fyyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
10 Li :fyzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419
11 Li :fxxy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
12 Li :fyyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
13 Li :fyzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880
14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045
17 F :py -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126
18 F :py -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874
19 F :py 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662
20 F :py 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736
22 F :dyz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002
23 F :dyz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720
27 F :fxxy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
28 F :fyyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
29 F :fyzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004
Orbital 8 9 10 11
1 Li :py -0.0000 -0.2934 0.4273 -0.3047
2 Li :py -0.0000 -37.3198 -25.5966 -17.7327
3 Li :py -0.0000 -3.4846 -1.5869 -0.2320
4 Li :py 0.0000 0.7482 0.3134 0.0009
5 Li :dyz -0.0000 -3.7339 -5.6868 -1.8176
6 Li :dyz 0.0000 -2.2924 10.4995 0.8346
7 Li :dyz 0.0000 0.5088 -1.3324 -0.0376
8 Li :fxxy -0.2425 1.3051 0.9163 0.3457
9 Li :fyyy 0.0808 1.3051 0.9163 0.3457
10 Li :fyzz -0.0000 -0.1274 -0.3425 0.5686
11 Li :fxxy 0.7864 3.5011 2.2023 1.4537
12 Li :fyyy -0.2621 3.5011 2.2023 1.4537
13 Li :fyzz 0.0000 3.0760 2.0734 0.5483
14 Li :g500 0.0220 -0.3281 -1.3005 -0.5969
15 Li :g500 -0.0073 -0.3281 -1.3005 -0.5969
16 Li :g500 -0.0000 -0.5558 -1.4925 -0.3232
17 F :py -0.0000 0.4810 0.0827 -0.2317
18 F :py 0.0000 -0.6072 -0.3849 0.7511
19 F :py 0.0000 2.8227 1.7876 -3.1982
20 F :py 0.0000 18.3160 12.9891 11.8385
21 F :dyz -0.0000 0.0045 -0.0115 0.0151
22 F :dyz -0.0000 -0.0185 -0.0345 -0.0007
23 F :dyz 0.0000 -0.3196 -0.2433 -0.4002
24 F :fxxy -0.0017 0.0006 -0.0017 0.0107
25 F :fyyy 0.0006 0.0006 -0.0017 0.0107
27 F :fxxy 0.0109 -0.1899 -0.1332 0.3159
28 F :fyyy -0.0036 -0.1899 -0.1332 0.3159
29 F :fyzz 0.0000 -0.1826 -0.1242 0.3428
30 F :g500 -0.0006 0.0048 -0.0004 0.0102
31 F :g500 0.0002 0.0048 -0.0004 0.0102
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7782 -1.5171 0.7132 -2.9656 -0.3155 0.0000 0.3761
2 Li :dxy -3.5586 7.0373 -4.2460 10.8741 2.9466 -0.0000 -2.1761
3 Li :dxy 1.7768 -1.5945 0.8040 -1.4350 -0.3107 0.0000 0.2284
4 Li :fxyz -0.0458 -0.1683 -0.5161 -0.3021 1.1965 0.0000 -1.3009
5 Li :fxyz 0.1096 0.6093 1.2010 0.2259 -0.7412 -0.0000 0.7947
6 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 -0.2887 0.1593
7 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 0.2887 0.1593
8 Li :g500 0.2741 -0.5046 0.3289 -1.0308 0.2618 0.0000 0.6081
9 F :dxy 0.0001 0.0039 -0.0057 -0.0106 0.0170 -0.0000 -0.0092
10 F :dxy 0.0063 0.0105 0.0154 -0.0269 -0.0307 0.0000 0.0040
11 F :dxy 0.0388 0.0874 0.1791 -0.0947 -0.4646 -0.0000 0.1196
13 F :fxyz -0.0033 -0.0065 -0.0032 0.0225 0.0085 -0.0000 -0.0258
14 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 0.0002 -0.0053
15 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 -0.0002 -0.0053
16 F :g500 -0.0007 0.0011 -0.0063 -0.0047 0.0140 -0.0000 -0.0053
Orbital 8 9 10
1 Li :dxy -1.2984 1.5617 -0.0001
2 Li :dxy 10.2147 4.2493 -3.6748
3 Li :dxy -1.0124 -0.3503 0.3439
4 Li :fxyz -0.3500 1.4734 0.1169
5 Li :fxyz 0.1863 -0.6229 -0.0418
6 Li :g500 -1.1018 -0.5658 0.4045
7 Li :g500 -1.1018 -0.5658 0.4045
8 Li :g500 -1.1361 -0.2956 0.5249
9 F :dxy 0.0213 0.0038 0.0700
10 F :dxy 0.0455 -0.2131 -0.0075
11 F :dxy 0.2768 -2.3853 0.0228
12 F :fxyz -0.0090 0.0012 0.0666
13 F :fxyz -0.0152 -0.0059 -1.0979
14 F :g500 0.0012 0.0350 0.0398
15 F :g500 0.0012 0.0350 0.0398
16 F :g500 0.0090 0.0315 0.0670
Total CPU time used in SIRIUS : 2.99 seconds
Total wall time used in SIRIUS : 1.10 seconds
Date and time (Linux) : Wed Jan 22 21:02:38 2020
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -27.0097
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.2314
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -104.3756773635956421
Iter. 1: Coupled cluster CC2 energy : -104.3756312502993779
Iter. 2: Coupled cluster CC2 energy : -104.3773679813075006
Iter. 3: Coupled cluster CC2 energy : -104.3776736499212916
Iter. 4: Coupled cluster CC2 energy : -104.3776503016921140
Iter. 5: Coupled cluster CC2 energy : -104.3776613788246692
Iter. 6: Coupled cluster CC2 energy : -104.3776734248118885
Iter. 7: Coupled cluster CC2 energy : -104.3776724771092148
Iter. 8: Coupled cluster CC2 energy : -104.3776724620471157
Iter. 9: Coupled cluster CC2 energy : -104.3776725020525902
Iter. 10: Coupled cluster CC2 energy : -104.3776724131884777
Iter. 11: Coupled cluster CC2 energy : -104.3776724059775347
CC2 energy converged to within 0.10D-07 is -104.377672405978
Final 2-norm of the CC vector function: 5.93415063D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1451453148
Total MP2 energy: -104.3756773636
Total CC2 energy: -104.3776724060
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1326315527 3.6090881382
2 0.1923554047 5.2342568213
3 0.2174396278 5.9168332553
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.245040853301646
@@ 1 2 -104.185317001310167
@@ 1 3 -104.160232778150160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3412 %
Double Excitation Contribution : 4.6588 %
||T1||/||T2|| : 4.5238
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 | 57 | | 0.853798 |
| 1 1 | 3 2 | 59 | | -0.405791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.098763 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.125312 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.063136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1399 %
Double Excitation Contribution : 3.8601 %
||T1||/||T2|| : 4.9906
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 | 57 | | 0.311679 |
| 1 1 | 2 2 | 58 | | 0.879561 |
| 1 1 | 4 2 | 60 | | -0.232291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.093396 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.043170 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.046618 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.059439 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.080878 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.058825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4058 %
Double Excitation Contribution : 3.5942 %
||T1||/||T2|| : 5.1790
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 | 57 | | 0.342193 |
| 1 1 | 2 2 | 58 | | -0.301888 |
| 1 1 | 3 2 | 59 | | 0.736335 |
| 1 1 | 4 2 | 60 | | -0.311211 |
| 1 1 | 6 2 | 62 | | -0.250757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.042510 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.060155 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.070631 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.039575 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.073610 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.069588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037917
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1056312417 2.8743723026
2 0.1650726065 4.4918541175
3 0.2031531318 5.5280779220
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.272041164273674
@@ 1 2 -104.212599799497639
@@ 1 3 -104.174519274210283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5977 %
Double Excitation Contribution (+/-): 0.0381 % / 0.3643 %
||T1||/||T2|| : 15.7334
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 | 57 | | 0.798232 |
| 1 1 | 3 2 | 59 | | -0.493791 |
| 1 1 | 7 2 | 63 | | -0.223425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.013217 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.014229 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.026381 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024205 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.016020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3897 %
Double Excitation Contribution (+/-): 0.0468 % / 0.5635 %
||T1||/||T2|| : 12.7614
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 | 58 | | 0.700821 |
| 1 1 | 4 2 | 60 | | -0.562197 |
| 1 1 | 8 2 | 64 | | 0.328527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.031160 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.023999 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.022328 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.022432 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.020354 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.017172 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.017523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2370 %
Double Excitation Contribution (+/-): 0.0423 % / 0.7207 %
||T1||/||T2|| : 11.4046
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 | 57 | | 0.396657 |
| 1 1 | 2 2 | 58 | | 0.506248 |
| 1 1 | 3 2 | 59 | | 0.247901 |
| 1 1 | 4 2 | 60 | | 0.383379 |
| 1 1 | 6 2 | 62 | | 0.472094 |
| 1 1 | 8 2 | 64 | | -0.297263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.035801 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.033882 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022371 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.022411 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017470
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1520610270 4.1377910301
2 0.2274989065 6.1905601533
3 0.2561617310 6.9705152826
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.225611378940442
@@ 2 2 -104.150173499432583
@@ 2 3 -104.121510674961584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8695 %
Double Excitation Contribution : 5.1305 %
||T1||/||T2|| : 4.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.853970 |
| 2 1 | 2 2 | 33 | | -0.461272 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.096941 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.076409 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.086418 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063469 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.051906 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.045782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4224 %
Double Excitation Contribution : 4.5776 %
||T1||/||T2|| : 4.5657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.464866 |
| 2 1 | 2 2 | 33 | | 0.820884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.067055 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.045726 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.056086 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.048250 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.049814 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.083987 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.082376 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.070255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9046 %
Double Excitation Contribution : 4.0954 %
||T1||/||T2|| : 4.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.954623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.061171 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.052358 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.072246 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.057986 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.043914 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.054493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040474
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1235075310 3.3608108781
2 0.2144254559 5.8348134646
3 0.2393036292 6.5117829978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.254164875005017
@@ 2 2 -104.163246950087100
@@ 2 3 -104.138368776747981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5344 %
Double Excitation Contribution (+/-): 0.0265 % / 0.4391 %
||T1||/||T2|| : 14.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.730479 |
| 2 1 | 2 2 | 33 | | -0.599020 |
| 2 1 | 3 2 | 34 | | -0.200915 |
| 2 1 | 4 2 | 35 | | 0.233316 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.026396 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.022929 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.021743 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.020762 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.013953 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.013884 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.013677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0635 %
Double Excitation Contribution (+/-): 0.0240 % / 0.9125 %
||T1||/||T2|| : 10.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.663347 |
| 2 1 | 2 2 | 33 | | 0.591129 |
| 2 1 | 3 2 | 34 | | 0.324725 |
| 2 1 | 4 2 | 35 | | -0.281491 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.036915 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.032985 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.036020 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.028526 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.020422 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.029789 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.021944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2851 %
Double Excitation Contribution (+/-): 0.0322 % / 0.6827 %
||T1||/||T2|| : 11.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.427404 |
| 2 1 | 3 2 | 34 | | 0.870407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017218 |
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.033442 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.028897 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.027175 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.025021 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.017064 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.020066 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.019670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016910
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1520610270 4.1377910301
2 0.2274989065 6.1905601533
3 0.2561617310 6.9705152826
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.225611378940457
@@ 3 2 -104.150173499432469
@@ 3 3 -104.121510674961712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8695 %
Double Excitation Contribution : 5.1305 %
||T1||/||T2|| : 4.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.853970 |
| 3 1 | 2 2 | 33 | | -0.461272 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.096941 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.076409 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.086418 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063469 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.051906 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.045782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4224 %
Double Excitation Contribution : 4.5776 %
||T1||/||T2|| : 4.5657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.464866 |
| 3 1 | 2 2 | 33 | | 0.820884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.067055 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.045726 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.056086 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.048250 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.049814 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.083987 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.082376 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.070255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9046 %
Double Excitation Contribution : 4.0954 %
||T1||/||T2|| : 4.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.954623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.061171 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.052358 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.072246 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.057986 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.043914 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.054493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040474
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1235075310 3.3608108781
2 0.2144254559 5.8348134646
3 0.2393036292 6.5117829978
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.254164875005031
@@ 3 2 -104.163246950087043
@@ 3 3 -104.138368776748052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5344 %
Double Excitation Contribution (+/-): 0.0265 % / 0.4391 %
||T1||/||T2|| : 14.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.730479 |
| 3 1 | 2 2 | 33 | | -0.599020 |
| 3 1 | 3 2 | 34 | | -0.200915 |
| 3 1 | 4 2 | 35 | | 0.233316 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.026396 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.022929 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.021743 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.020762 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.013953 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.013884 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.013677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0635 %
Double Excitation Contribution (+/-): 0.0240 % / 0.9125 %
||T1||/||T2|| : 10.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.663347 |
| 3 1 | 2 2 | 33 | | 0.591129 |
| 3 1 | 3 2 | 34 | | 0.324725 |
| 3 1 | 4 2 | 35 | | -0.281491 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.036915 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.032985 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.036020 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.028526 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.020422 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.029789 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.021944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2851 %
Double Excitation Contribution (+/-): 0.0322 % / 0.6827 %
||T1||/||T2|| : 11.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.427404 |
| 3 1 | 3 2 | 34 | | 0.870407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017218 |
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.033442 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.028897 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.027175 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.025021 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.017064 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.020066 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.019670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016910
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491851323 6.7806723734
2 0.4724173957 12.8551312608
3 0.5294379910 14.4067405893
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.128487273713958
@@ 4 2 -103.905255010317944
@@ 4 3 -103.848234414947925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9351 %
Double Excitation Contribution : 5.0649 %
||T1||/||T2|| : 4.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.962002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.047665 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.047666 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.057596 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.084325 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.071588 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.090814 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.066306 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.047937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194869
Printed all double excitations greater than 0.045011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6408 %
Double Excitation Contribution : 5.3592 %
||T1||/||T2|| : 4.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.952078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.062550 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.056231 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.056234 |
| 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.048681 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.066722 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.065214 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.059241 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.064275 |
| 4 1 1 1 | 14 33 1 1 | 14 33 | 20978 | 0.046871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7179 %
Double Excitation Contribution : 7.2821 %
||T1||/||T2|| : 3.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | 0.955853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 2 2 | 34 32 | 4188 | -0.065545 |
| 3 2 1 1 | 3 2 2 2 | 34 33 | 4322 | 0.075472 |
| 3 2 1 1 | 1 3 2 2 | 32 34 | 4454 | -0.065533 |
| 3 2 1 1 | 2 3 2 2 | 33 34 | 4455 | 0.075471 |
| 3 2 1 1 | 3 3 2 2 | 34 34 | 4456 | 0.055065 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091305 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.065580 |
| 2 1 3 1 | 27 34 1 1 | 90 34 | 21148 | 0.058945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2462325050 6.7003272973
2 0.4685935028 12.7510778423
3 0.5284523548 14.3799200618
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.131439901023825
@@ 4 2 -103.909078903203550
@@ 4 3 -103.849220051225885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3401 %
Double Excitation Contribution (+/-): 0.0275 % / 0.6324 %
||T1||/||T2|| : 12.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.978260 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.036128 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.031026 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.032186 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.029144 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.021259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2870 %
Double Excitation Contribution (+/-): 0.0363 % / 0.6767 %
||T1||/||T2|| : 11.8003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.961104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.016945 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.031598 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.028040 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.027872 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.025101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3141 %
Double Excitation Contribution (+/-): 0.0245 % / 0.6615 %
||T1||/||T2|| : 12.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.977987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.023760 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.017168 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.025606 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | 0.022234 |
| 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | 0.026528 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | 0.022484 |
| 2 1 3 1 | 31 34 1 1 | 94 34 | (-) 21152 | -0.017728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016564
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -104.3776724059775347
Iter. 1: Coupled cluster CCSD energy : -104.3872047626840214
Iter. 2: Coupled cluster CCSD energy : -104.3912311728550009
Iter. 3: Coupled cluster CCSD energy : -104.3912253788531217
Iter. 4: Coupled cluster CCSD energy : -104.3911238687212517
Iter. 5: Coupled cluster CCSD energy : -104.3911266924189789
Iter. 6: Coupled cluster CCSD energy : -104.3911268972751429
Iter. 7: Coupled cluster CCSD energy : -104.3911264273021402
Iter. 8: Coupled cluster CCSD energy : -104.3911258418329737
Iter. 9: Coupled cluster CCSD energy : -104.3911259306389070
Iter. 10: Coupled cluster CCSD energy : -104.3911258171260386
Iter. 11: Coupled cluster CCSD energy : -104.3911258130339377
CCSD energy converged to within 0.10D-07 is -104.391125813034
Final 2-norm of the CC vector function: 8.64567112D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.3776724060
Total CCSD energy: -104.3911258130
+--------------------------------------------+
! 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: 37954
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 0.1286935467 3.5019295450
2 0.1882592998 5.1227961375
3 0.2145248758 5.8375188169
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.262432266319337
@@ 1 2 -104.202866513252388
@@ 1 3 -104.176600937272795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9357 %
Double Excitation Contribution : 9.0643 %
||T1||/||T2|| : 3.1674
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 | 57 | | 0.836048 |
| 1 1 | 3 2 | 59 | | -0.398168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.115514 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.162715 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.096069 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.112350 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.070794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190720
Printed all double excitations greater than 0.060214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2917 %
Double Excitation Contribution : 8.7083 %
||T1||/||T2|| : 3.2378
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 | 57 | | 0.273165 |
| 1 1 | 2 2 | 58 | | 0.870151 |
| 1 1 | 4 2 | 60 | | -0.219334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.121729 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.065289 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.089986 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.132967 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.103562 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.092872 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.060823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191093
Printed all double excitations greater than 0.059020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5207 %
Double Excitation Contribution : 7.4793 %
||T1||/||T2|| : 3.5171
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 | 57 | | 0.346407 |
| 1 1 | 2 2 | 58 | | -0.254127 |
| 1 1 | 3 2 | 59 | | 0.736085 |
| 1 1 | 4 2 | 60 | | -0.302910 |
| 1 1 | 6 2 | 62 | | -0.237162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.063258 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.096777 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.066223 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.056353 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.094097 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.061781 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.1060967753 2.8870401155
2 0.1632751353 4.4429424389
3 0.2007319154 5.4621932739
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.285029037757852
@@ 1 2 -104.227850677721221
@@ 1 3 -104.190393897606114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0569 %
Double Excitation Contribution (+/-): 0.0366 % / 0.9065 %
||T1||/||T2|| : 10.2484
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 | 57 | | 0.807073 |
| 1 1 | 3 2 | 59 | | -0.491662 |
| 1 1 | 7 2 | 63 | | -0.213067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.020568 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.044311 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.037738 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.034842 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.020564 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5088 %
Double Excitation Contribution (+/-): 0.0411 % / 1.4501 %
||T1||/||T2|| : 8.1277
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 | 58 | | 0.712044 |
| 1 1 | 4 2 | 60 | | -0.561752 |
| 1 1 | 8 2 | 64 | | 0.319888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044099 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.038399 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.036793 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.037679 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.037364 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.036961 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.024649 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.030576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2165 %
Double Excitation Contribution (+/-): 0.0393 % / 1.7442 %
||T1||/||T2|| : 7.4208
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 | 57 | | 0.380684 |
| 1 1 | 2 2 | 58 | | 0.488334 |
| 1 1 | 3 2 | 59 | | 0.259295 |
| 1 1 | 4 2 | 60 | | 0.401334 |
| 1 1 | 6 2 | 62 | | 0.468743 |
| 1 1 | 8 2 | 64 | | -0.299694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.042449 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.052695 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.037565 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.035561 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.031840 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.042501 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.030828 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.027497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1463242947 3.9816866027
2 0.2234850848 6.0813385086
3 0.2517564310 6.8506409704
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.244801518321452
@@ 2 2 -104.167640728200382
@@ 2 3 -104.139369382065453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3865 %
Double Excitation Contribution : 10.6135 %
||T1||/||T2|| : 2.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.823084 |
| 2 1 | 2 2 | 33 | | -0.457442 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.117792 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.104652 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.129869 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.108035 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.096130 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.074660 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.065570 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.077859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.189089
Printed all double excitations greater than 0.065157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6927 %
Double Excitation Contribution : 9.3073 %
||T1||/||T2|| : 3.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.465599 |
| 2 1 | 2 2 | 33 | | 0.794469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.106011 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.091760 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.071910 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.108674 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.108724 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.113667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190465
Printed all double excitations greater than 0.061016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2867 %
Double Excitation Contribution : 8.7133 %
||T1||/||T2|| : 3.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.933998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.081262 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.062421 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.073742 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.130728 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.099380 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.101946 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.064219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059037
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1220689283 3.3216645076
2 0.2112943008 5.7496104015
3 0.2346590807 6.3853984019
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.269056884751805
@@ 2 2 -104.179831512194852
@@ 2 3 -104.156466732383635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6866 %
Double Excitation Contribution (+/-): 0.0238 % / 1.2896 %
||T1||/||T2|| : 8.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.736553 |
| 2 1 | 2 2 | 33 | | -0.592028 |
| 2 1 | 4 2 | 35 | | 0.224139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.024256 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.040195 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.036920 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.040893 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.038125 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.032231 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.026867 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.025266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9130 %
Double Excitation Contribution (+/-): 0.0161 % / 2.0708 %
||T1||/||T2|| : 6.8496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.639462 |
| 2 1 | 2 2 | 33 | | 0.606998 |
| 2 1 | 3 2 | 34 | | 0.321943 |
| 2 1 | 4 2 | 35 | | -0.286574 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043515 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.042706 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.056147 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.048232 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.046019 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.037711 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.032692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9916 %
Double Excitation Contribution (+/-): 0.0252 % / 1.9831 %
||T1||/||T2|| : 6.9851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.408418 |
| 2 1 | 3 2 | 34 | | 0.872702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.028721 |
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.056549 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.051106 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.051573 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047626 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.039904 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028343
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1463242947 3.9816866027
2 0.2234850848 6.0813385086
3 0.2517564310 6.8506409704
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.244801518321452
@@ 3 2 -104.167640728200055
@@ 3 3 -104.139369382065411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3865 %
Double Excitation Contribution : 10.6135 %
||T1||/||T2|| : 2.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.823084 |
| 3 1 | 2 2 | 33 | | -0.457442 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.117792 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.104652 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.129869 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.108035 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.096130 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.074660 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.065570 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.077859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.189089
Printed all double excitations greater than 0.065157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6927 %
Double Excitation Contribution : 9.3073 %
||T1||/||T2|| : 3.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.465599 |
| 3 1 | 2 2 | 33 | | 0.794469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.106011 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.091760 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.071910 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.108674 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.108724 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.113667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190465
Printed all double excitations greater than 0.061016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2867 %
Double Excitation Contribution : 8.7133 %
||T1||/||T2|| : 3.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.933998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.081262 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.062421 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.073742 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.130728 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.099380 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.101946 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.064219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059037
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1220689283 3.3216645076
2 0.2112943008 5.7496104015
3 0.2346590807 6.3853984019
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.269056884751805
@@ 3 2 -104.179831512194738
@@ 3 3 -104.156466732383421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6866 %
Double Excitation Contribution (+/-): 0.0238 % / 1.2896 %
||T1||/||T2|| : 8.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.736553 |
| 3 1 | 2 2 | 33 | | -0.592028 |
| 3 1 | 4 2 | 35 | | 0.224139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.024256 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.040195 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.036920 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.040893 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.038125 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.032231 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.026867 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.025266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9130 %
Double Excitation Contribution (+/-): 0.0161 % / 2.0708 %
||T1||/||T2|| : 6.8496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.639462 |
| 3 1 | 2 2 | 33 | | 0.606998 |
| 3 1 | 3 2 | 34 | | 0.321943 |
| 3 1 | 4 2 | 35 | | -0.286574 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043515 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.042706 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.056147 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.048232 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.046019 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.037711 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.032692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9916 %
Double Excitation Contribution (+/-): 0.0252 % / 1.9831 %
||T1||/||T2|| : 6.9851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.408418 |
| 3 1 | 3 2 | 34 | | 0.872702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.028721 |
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.056549 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.051106 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.051573 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047626 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.039904 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028343
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.2416527817 6.5757066874
2 0.3958928338 10.7727920053
3 0.4658382750 12.6761042808
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.149473031366810
@@ 4 2 -103.995232979277873
@@ 4 3 -103.925287538032222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3814 %
Double Excitation Contribution : 11.6186 %
||T1||/||T2|| : 2.7581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.926191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.081230 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.116572 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.105410 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.128988 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.110025 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.098198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.188023
Printed all double excitations greater than 0.068172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8428 %
Double Excitation Contribution : 92.1572 %
||T1||/||T2|| : 0.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.141316 |
| 4 1 | 2 2 | 18 | | 0.182558 |
| 4 1 | 3 2 | 19 | | -0.150825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.360850 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.366116 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.196805 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.366116 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.338629 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.196805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8164
Printed all single excitations greater than 0.056010
Printed all double excitations greater than 0.191997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.0881 %
Double Excitation Contribution : 26.9119 %
||T1||/||T2|| : 1.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.830191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.264593 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.144628 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.144630 |
| 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.108890 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.121937 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.104873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.170983
Printed all double excitations greater than 0.103753
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.2408813996 6.5547163148
2 0.3883331945 10.5670837580
3 0.4612156240 12.5503155488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.150244413386801
@@ 4 2 -104.002792618498759
@@ 4 3 -103.929910189015445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9516 %
Double Excitation Contribution (+/-): 0.0213 % / 2.0271 %
||T1||/||T2|| : 6.9152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.972154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.059046 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.053472 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.063067 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.055881 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.049933 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.030542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0988 %
Double Excitation Contribution (+/-): 0.0919 % / 99.8093 %
||T1||/||T2|| : 0.0314
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 | 64 | | -0.015304 |
| 2 3 | 2 1 | 65 | | 0.013808 |
| 3 2 | 1 1 | 33 | | 0.015304 |
| 3 2 | 2 1 | 34 | | -0.013808 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.388084 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.395536 |
| 3 2 1 1 | 3 1 2 2 | 34 32 | (-) 4188 | 0.209035 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.212415 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.395535 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.369937 |
| 3 2 1 1 | 1 3 2 2 | 32 34 | (-) 4454 | 0.209036 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.212415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8825
Printed all single excitations greater than 0.006285
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6120 %
Double Excitation Contribution (+/-): 0.0349 % / 3.3530 %
||T1||/||T2|| : 5.3401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.957869 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | -0.040633 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.040637 |
| 3 2 1 1 | 3 2 2 2 | 34 33 | (-) 4322 | -0.043026 |
| 3 2 1 1 | 2 3 2 2 | 33 34 | (-) 4455 | 0.043021 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.045446 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.039160 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.053540 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.050132 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.046428 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.045799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036813
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -104.3911258130339377
Iter. 1: Coupled cluster CC3 energy : -104.3961362392366397
Iter. 2: Coupled cluster CC3 energy : -104.3963064752999372
Iter. 3: Coupled cluster CC3 energy : -104.3965055617307769
Iter. 4: Coupled cluster CC3 energy : -104.3964916125065088
Iter. 5: Coupled cluster CC3 energy : -104.3964877060574850
Iter. 6: Coupled cluster CC3 energy : -104.3964874799986973
Iter. 7: Coupled cluster CC3 energy : -104.3964872089205471
Iter. 8: Coupled cluster CC3 energy : -104.3964871835748056
Iter. 9: Coupled cluster CC3 energy : -104.3964871956367659
Iter. 10: Coupled cluster CC3 energy : -104.3964872291150670
Iter. 11: Coupled cluster CC3 energy : -104.3964872279794207
CC3 energy converged to within 0.10D-07 is -104.396487227979
Final 2-norm of the CC vector function: 3.59494376D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.3911258130
Total CC3 energy: -104.3964872280
+--------------------------------------------+
! 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: 37954
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= 0.214525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1260041661 3.4287477768
2 0.1852941089 5.0421091883
3 0.2120605242 5.7704604003
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.270483061843294
@@ 1 2 -104.211193119108458
@@ 1 3 -104.184426703761034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3901 %
Double Excitation Contribution : 10.6099 %
||T1||/||T2|| : 2.9026
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 | 57 | | 0.828571 |
| 1 1 | 3 2 | 59 | | -0.395169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124836 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176914 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102471 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122411 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9814 %
Double Excitation Contribution : 10.0186 %
||T1||/||T2|| : 2.9969
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 | 57 | | 0.261641 |
| 1 1 | 2 2 | 58 | | 0.866900 |
| 1 1 | 4 2 | 60 | | -0.219266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.129844 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.068401 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.096788 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.142671 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111036 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.105988 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.068576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189717
Printed all double excitations greater than 0.063304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2025 %
Double Excitation Contribution : 8.7975 %
||T1||/||T2|| : 3.2198
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 | 57 | | 0.342516 |
| 1 1 | 2 2 | 58 | | -0.242434 |
| 1 1 | 3 2 | 59 | | 0.733945 |
| 1 1 | 4 2 | 60 | | -0.302579 |
| 1 1 | 6 2 | 62 | | -0.236666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.072173 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.104848 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.077073 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.102812 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.065362 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.120538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059321
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= 0.212061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126006 3.428794
2 0.185296 5.042162
3 0.212062 5.770503
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.184425127083614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3901 %
Double Excitation Contribution : 10.6099 %
||T1||/||T2|| : 2.9026
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 | 57 | | 0.828572 |
| 1 1 | 3 2 | 59 | | -0.395167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124836 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176914 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102472 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122411 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9814 %
Double Excitation Contribution : 10.0186 %
||T1||/||T2|| : 2.9969
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 | 57 | | 0.261646 |
| 1 1 | 2 2 | 58 | | 0.866898 |
| 1 1 | 4 2 | 60 | | -0.219267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.129844 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.068401 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.096788 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.142670 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111036 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.105988 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.068576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189717
Printed all double excitations greater than 0.063304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2025 %
Double Excitation Contribution : 8.7975 %
||T1||/||T2|| : 3.2198
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 | 57 | | 0.342517 |
| 1 1 | 2 2 | 58 | | -0.242437 |
| 1 1 | 3 2 | 59 | | 0.733944 |
| 1 1 | 4 2 | 60 | | -0.302579 |
| 1 1 | 6 2 | 62 | | -0.236666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.072173 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.104848 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.077073 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.102812 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.065362 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.120538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059321
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= 0.185296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126031 3.429477
2 0.185320 5.042808
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.211167448495914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4003 %
Double Excitation Contribution : 10.5997 %
||T1||/||T2|| : 2.9042
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 | 57 | | 0.828620 |
| 1 1 | 3 2 | 59 | | -0.395199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124753 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176792 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102459 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122360 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189103
Printed all double excitations greater than 0.065114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9882 %
Double Excitation Contribution : 10.0118 %
||T1||/||T2|| : 2.9980
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 | 57 | | 0.261693 |
| 1 1 | 2 2 | 58 | | 0.866926 |
| 1 1 | 4 2 | 60 | | -0.219274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.129780 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.068386 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.096733 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.142639 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.110998 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.105957 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.068547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189724
Printed all double excitations greater than 0.063283
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126083 3.430895
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.270404135325293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4277 %
Double Excitation Contribution : 10.5723 %
||T1||/||T2|| : 2.9084
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 | 57 | | 0.828764 |
| 1 1 | 3 2 | 59 | | -0.395242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124571 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176503 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102385 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122173 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189132
Printed all double excitations greater than 0.065030
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.200732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1053105977 2.8656471350
2 0.1621460695 4.4122189959
3 0.1990373500 5.4160818025
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.291176630294544
@@ 1 2 -104.234341158457241
@@ 1 3 -104.197449877998551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8891 %
Double Excitation Contribution (+/-): 0.0403 % / 1.0705 %
||T1||/||T2|| : 9.4350
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 | 57 | | 0.810725 |
| 1 1 | 3 2 | 59 | | -0.489555 |
| 1 1 | 7 2 | 63 | | -0.208930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022596 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048638 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040561 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039657 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023043 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2290 %
Double Excitation Contribution (+/-): 0.0430 % / 1.7280 %
||T1||/||T2|| : 7.4474
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 | 58 | | 0.724710 |
| 1 1 | 4 2 | 60 | | -0.554856 |
| 1 1 | 8 2 | 64 | | 0.310796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.048063 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.040282 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040591 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.041889 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041369 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.042667 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.028287 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.033126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8809 %
Double Excitation Contribution (+/-): 0.0432 % / 2.0759 %
||T1||/||T2|| : 6.7963
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 | 57 | | 0.378835 |
| 1 1 | 2 2 | 58 | | 0.474051 |
| 1 1 | 3 2 | 59 | | 0.276698 |
| 1 1 | 4 2 | 60 | | 0.409821 |
| 1 1 | 6 2 | 62 | | 0.462181 |
| 1 1 | 8 2 | 64 | | -0.299566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.046889 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.058581 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.041664 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.042414 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.033604 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.044667 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.032375 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.030650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
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= 0.199037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105311 2.865657
2 0.162146 4.412227
3 0.199038 5.416094
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.197449435884621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8891 %
Double Excitation Contribution (+/-): 0.0403 % / 1.0705 %
||T1||/||T2|| : 9.4350
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 | 57 | | 0.810725 |
| 1 1 | 3 2 | 59 | | -0.489555 |
| 1 1 | 7 2 | 63 | | -0.208930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022596 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048638 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040561 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039657 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023043 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2290 %
Double Excitation Contribution (+/-): 0.0430 % / 1.7280 %
||T1||/||T2|| : 7.4474
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 | 58 | | 0.724708 |
| 1 1 | 4 2 | 60 | | -0.554858 |
| 1 1 | 8 2 | 64 | | 0.310797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.048063 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.040282 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040591 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.041888 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041369 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.042667 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.028287 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.033126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8809 %
Double Excitation Contribution (+/-): 0.0432 % / 2.0759 %
||T1||/||T2|| : 6.7963
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 | 57 | | 0.378834 |
| 1 1 | 2 2 | 58 | | 0.474051 |
| 1 1 | 3 2 | 59 | | 0.276699 |
| 1 1 | 4 2 | 60 | | 0.409820 |
| 1 1 | 6 2 | 62 | | 0.462181 |
| 1 1 | 8 2 | 64 | | -0.299566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.046889 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.058581 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.041664 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.042414 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.033605 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.044667 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.032375 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.030650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
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= 0.162146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105319 2.865867
2 0.162153 4.412398
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.234334582167278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8891 %
Double Excitation Contribution (+/-): 0.0403 % / 1.0706 %
||T1||/||T2|| : 9.4349
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 | 57 | | 0.810727 |
| 1 1 | 3 2 | 59 | | -0.489556 |
| 1 1 | 7 2 | 63 | | -0.208928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022597 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048639 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040561 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039657 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023043 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2288 %
Double Excitation Contribution (+/-): 0.0430 % / 1.7281 %
||T1||/||T2|| : 7.4472
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 | 58 | | 0.724712 |
| 1 1 | 4 2 | 60 | | -0.554845 |
| 1 1 | 8 2 | 64 | | 0.310790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.048066 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.040287 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040592 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.041889 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041369 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.042667 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.028287 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.033128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026617
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105353 2.866794
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.291134492896546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8917 %
Double Excitation Contribution (+/-): 0.0402 % / 1.0680 %
||T1||/||T2|| : 9.4462
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 | 57 | | 0.810747 |
| 1 1 | 3 2 | 59 | | -0.489564 |
| 1 1 | 7 2 | 63 | | -0.208921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022569 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048578 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040516 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039610 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023018 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021055
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.251756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1431570363 3.8955011169
2 0.2207510048 6.0069404076
3 0.2486957745 6.7673562709
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.253330191687169
@@ 2 2 -104.175736223131992
@@ 2 3 -104.147791453494918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7659 %
Double Excitation Contribution : 12.2341 %
||T1||/||T2|| : 2.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.814112 |
| 2 1 | 2 2 | 33 | | -0.455617 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.126000 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111806 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137918 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115381 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.108080 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080959 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070889 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187367
Printed all double excitations greater than 0.069955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2079 %
Double Excitation Contribution : 10.7921 %
||T1||/||T2|| : 2.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.464217 |
| 2 1 | 2 2 | 33 | | 0.786880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113856 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.076641 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.118129 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.117259 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.121477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188900
Printed all double excitations greater than 0.065703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9241 %
Double Excitation Contribution : 10.0759 %
||T1||/||T2|| : 2.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.927439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063485
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= 0.248696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143160 3.895575
2 0.220753 6.007004
3 0.248698 6.767428
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.147788817372970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7659 %
Double Excitation Contribution : 12.2341 %
||T1||/||T2|| : 2.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.814114 |
| 2 1 | 2 2 | 33 | | -0.455613 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.126000 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111806 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137919 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115381 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.108080 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080958 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070888 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187367
Printed all double excitations greater than 0.069955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2079 %
Double Excitation Contribution : 10.7921 %
||T1||/||T2|| : 2.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.464215 |
| 2 1 | 2 2 | 33 | | 0.786881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113857 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.076641 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.118129 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.117259 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.121477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188900
Printed all double excitations greater than 0.065703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9241 %
Double Excitation Contribution : 10.0759 %
||T1||/||T2|| : 2.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.927439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063485
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= 0.220753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143187 3.896309
2 0.220777 6.007640
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.175710524925407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7766 %
Double Excitation Contribution : 12.2234 %
||T1||/||T2|| : 2.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.814183 |
| 2 1 | 2 2 | 33 | | -0.455610 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.125925 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111745 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137876 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115337 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.108039 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080905 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070845 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187378
Printed all double excitations greater than 0.069924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2159 %
Double Excitation Contribution : 10.7841 %
||T1||/||T2|| : 2.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.464208 |
| 2 1 | 2 2 | 33 | | 0.786935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113815 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102702 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.076613 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.118079 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.117208 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.121443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188908
Printed all double excitations greater than 0.065678
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143258 3.898246
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.253229318795505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8104 %
Double Excitation Contribution : 12.1896 %
||T1||/||T2|| : 2.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.814365 |
| 2 1 | 2 2 | 33 | | -0.455661 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.125715 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111549 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137749 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115174 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.107856 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080748 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070715 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187414
Printed all double excitations greater than 0.069827
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.234659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208548580 3.2886279755
2 0.2091563702 5.6914343494
3 0.2326894283 6.3318014362
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.275632369948667
@@ 2 2 -104.187330857781390
@@ 2 3 -104.163797799637805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.0261 % / 1.5309 %
||T1||/||T2|| : 7.9517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.739933 |
| 2 1 | 2 2 | 33 | | -0.588288 |
| 2 1 | 4 2 | 35 | | 0.220365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044132 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040382 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044517 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041523 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036773 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029644 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5652 %
Double Excitation Contribution (+/-): 0.0178 % / 2.4170 %
||T1||/||T2|| : 6.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.630105 |
| 2 1 | 2 2 | 33 | | 0.619485 |
| 2 1 | 3 2 | 34 | | 0.312210 |
| 2 1 | 4 2 | 35 | | -0.286669 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.046487 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.045474 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.060271 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.051575 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.052356 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041236 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.031727 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.035292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6350 %
Double Excitation Contribution (+/-): 0.0278 % / 2.3371 %
||T1||/||T2|| : 6.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.395211 |
| 2 1 | 3 2 | 34 | | 0.877519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.036093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030757
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= 0.232689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120855 3.288639
2 0.209157 5.691448
3 0.232690 6.331812
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.163797412732833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.0261 % / 1.5309 %
||T1||/||T2|| : 7.9517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.739932 |
| 2 1 | 2 2 | 33 | | -0.588288 |
| 2 1 | 4 2 | 35 | | 0.220365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044132 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040382 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044517 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041523 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036773 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029644 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5652 %
Double Excitation Contribution (+/-): 0.0178 % / 2.4170 %
||T1||/||T2|| : 6.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.630106 |
| 2 1 | 2 2 | 33 | | 0.619483 |
| 2 1 | 3 2 | 34 | | 0.312213 |
| 2 1 | 4 2 | 35 | | -0.286669 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.046487 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.045474 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.060271 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.051575 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.052356 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041236 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.031727 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.035291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6350 %
Double Excitation Contribution (+/-): 0.0278 % / 2.3371 %
||T1||/||T2|| : 6.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.395213 |
| 2 1 | 3 2 | 34 | | 0.877518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.036093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030757
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= 0.209157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120860 3.288775
2 0.209163 5.691616
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.187324179289874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.0261 % / 1.5308 %
||T1||/||T2|| : 7.9517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.739929 |
| 2 1 | 2 2 | 33 | | -0.588292 |
| 2 1 | 4 2 | 35 | | 0.220366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044132 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040382 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044516 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041523 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036773 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029644 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5652 %
Double Excitation Contribution (+/-): 0.0178 % / 2.4170 %
||T1||/||T2|| : 6.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.630112 |
| 2 1 | 2 2 | 33 | | 0.619479 |
| 2 1 | 3 2 | 34 | | 0.312211 |
| 2 1 | 4 2 | 35 | | -0.286667 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.046487 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.045474 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.060272 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.051576 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.052357 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041236 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.031726 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.035291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031208
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120908 3.290067
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.275579480161142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4480 %
Double Excitation Contribution (+/-): 0.0259 % / 1.5261 %
||T1||/||T2|| : 7.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.739958 |
| 2 1 | 2 2 | 33 | | -0.588306 |
| 2 1 | 4 2 | 35 | | 0.220361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026314 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044028 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040292 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044468 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041463 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036726 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029575 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024916
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.251756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1431570363 3.8955011169
2 0.2207510048 6.0069404076
3 0.2486957745 6.7673562709
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.253330191687169
@@ 3 2 -104.175736223131921
@@ 3 3 -104.147791453494833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7659 %
Double Excitation Contribution : 12.2341 %
||T1||/||T2|| : 2.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.814112 |
| 3 1 | 2 2 | 33 | | -0.455617 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.126000 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111806 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137918 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115381 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.108080 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080959 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070889 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187367
Printed all double excitations greater than 0.069955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2079 %
Double Excitation Contribution : 10.7921 %
||T1||/||T2|| : 2.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.464217 |
| 3 1 | 2 2 | 33 | | 0.786880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113856 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.076641 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.118129 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.117259 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.121477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188900
Printed all double excitations greater than 0.065703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9241 %
Double Excitation Contribution : 10.0759 %
||T1||/||T2|| : 2.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.927439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063485
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= 0.248696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143160 3.895575
2 0.220753 6.007004
3 0.248698 6.767428
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.147788817372870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7659 %
Double Excitation Contribution : 12.2341 %
||T1||/||T2|| : 2.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.814114 |
| 3 1 | 2 2 | 33 | | -0.455613 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.126000 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111806 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137919 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115381 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.108080 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080958 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070888 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187367
Printed all double excitations greater than 0.069955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2079 %
Double Excitation Contribution : 10.7921 %
||T1||/||T2|| : 2.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.464215 |
| 3 1 | 2 2 | 33 | | 0.786881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113857 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.076641 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.118129 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.117259 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.121477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188900
Printed all double excitations greater than 0.065703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9241 %
Double Excitation Contribution : 10.0759 %
||T1||/||T2|| : 2.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.927439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063485
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= 0.220753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143187 3.896309
2 0.220777 6.007640
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.175710524925336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7766 %
Double Excitation Contribution : 12.2234 %
||T1||/||T2|| : 2.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.814183 |
| 3 1 | 2 2 | 33 | | -0.455610 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.125925 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111745 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137876 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115337 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.108039 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080905 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070845 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187378
Printed all double excitations greater than 0.069924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2159 %
Double Excitation Contribution : 10.7841 %
||T1||/||T2|| : 2.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.464208 |
| 3 1 | 2 2 | 33 | | 0.786935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113815 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102702 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.076613 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.118079 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.117208 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.121443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188908
Printed all double excitations greater than 0.065678
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143258 3.898246
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.253229318795491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8104 %
Double Excitation Contribution : 12.1896 %
||T1||/||T2|| : 2.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.814365 |
| 3 1 | 2 2 | 33 | | -0.455661 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.125715 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111549 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137749 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115174 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.107856 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080748 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070715 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187414
Printed all double excitations greater than 0.069827
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.234659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208548580 3.2886279755
2 0.2091563702 5.6914343494
3 0.2326894283 6.3318014362
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.275632369948681
@@ 3 2 -104.187330857781376
@@ 3 3 -104.163797799637720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.0261 % / 1.5309 %
||T1||/||T2|| : 7.9517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.739933 |
| 3 1 | 2 2 | 33 | | -0.588288 |
| 3 1 | 4 2 | 35 | | 0.220365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044132 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040382 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044517 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041523 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036773 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029644 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5652 %
Double Excitation Contribution (+/-): 0.0178 % / 2.4170 %
||T1||/||T2|| : 6.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.630105 |
| 3 1 | 2 2 | 33 | | 0.619485 |
| 3 1 | 3 2 | 34 | | 0.312210 |
| 3 1 | 4 2 | 35 | | -0.286669 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.046487 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.045474 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.060271 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.051575 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.052356 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041236 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.031727 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.035292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6350 %
Double Excitation Contribution (+/-): 0.0278 % / 2.3371 %
||T1||/||T2|| : 6.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.395211 |
| 3 1 | 3 2 | 34 | | 0.877519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.036093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030757
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= 0.232689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120855 3.288639
2 0.209157 5.691448
3 0.232690 6.331812
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.163797412732748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.0261 % / 1.5309 %
||T1||/||T2|| : 7.9517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.739932 |
| 3 1 | 2 2 | 33 | | -0.588288 |
| 3 1 | 4 2 | 35 | | 0.220365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044132 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040382 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044517 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041523 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036773 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029644 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5652 %
Double Excitation Contribution (+/-): 0.0178 % / 2.4170 %
||T1||/||T2|| : 6.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.630106 |
| 3 1 | 2 2 | 33 | | 0.619483 |
| 3 1 | 3 2 | 34 | | 0.312213 |
| 3 1 | 4 2 | 35 | | -0.286669 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.046487 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.045474 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.060271 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.051575 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.052356 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041236 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.031727 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.035291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6350 %
Double Excitation Contribution (+/-): 0.0278 % / 2.3371 %
||T1||/||T2|| : 6.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.395213 |
| 3 1 | 3 2 | 34 | | 0.877518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.036093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030757
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= 0.209157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120860 3.288775
2 0.209163 5.691616
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.187324179289845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.0261 % / 1.5308 %
||T1||/||T2|| : 7.9517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.739929 |
| 3 1 | 2 2 | 33 | | -0.588292 |
| 3 1 | 4 2 | 35 | | 0.220366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044132 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040382 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044516 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041523 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036773 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029644 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5652 %
Double Excitation Contribution (+/-): 0.0178 % / 2.4170 %
||T1||/||T2|| : 6.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.630112 |
| 3 1 | 2 2 | 33 | | 0.619479 |
| 3 1 | 3 2 | 34 | | 0.312211 |
| 3 1 | 4 2 | 35 | | -0.286667 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.046487 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.045474 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.060272 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.051576 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.052357 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041236 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.031726 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.035291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031208
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120908 3.290067
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.275579480161142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4480 %
Double Excitation Contribution (+/-): 0.0259 % / 1.5261 %
||T1||/||T2|| : 7.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.739958 |
| 3 1 | 2 2 | 33 | | -0.588306 |
| 3 1 | 4 2 | 35 | | 0.220361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026314 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044028 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040292 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044468 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041463 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036726 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029575 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024916
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.465838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2385720603 6.4918759947
2 0.3774679890 10.2714264766
3 0.4593739232 12.5002003190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.157915167676805
@@ 4 2 -104.019019238943102
@@ 4 3 -103.937113304825232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6385 %
Double Excitation Contribution : 13.3615 %
||T1||/||T2|| : 2.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.916712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088562 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.124514 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.112279 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.136126 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116957 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.186160
Printed all double excitations greater than 0.073107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4277 %
Double Excitation Contribution : 94.5723 %
||T1||/||T2|| : 0.2396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.126799 |
| 4 1 | 2 2 | 18 | | 0.145871 |
| 4 1 | 3 2 | 19 | | -0.122969 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.369156 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.376436 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.201501 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.376436 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.349335 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.201501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8218
Printed all single excitations greater than 0.046595
Printed all double excitations greater than 0.194497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1469 %
Double Excitation Contribution : 38.8531 %
||T1||/||T2|| : 1.2545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.156907 |
| 4 1 | 2 2 | 18 | | -0.743101 |
| 4 1 | 3 2 | 19 | | 0.159274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.320884 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.158513 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.158516 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.138326 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.138325 |
| 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.125185 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.130553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9091
Printed all single excitations greater than 0.156393
Printed all double excitations greater than 0.124664
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= 0.459374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238578 6.492035
2 0.377507 10.272480
3 0.459391 12.500653
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.937096672891172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6391 %
Double Excitation Contribution : 13.3609 %
||T1||/||T2|| : 2.5465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.916716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088551 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.124518 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.112282 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.136131 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116961 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.186160
Printed all double excitations greater than 0.073105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4311 %
Double Excitation Contribution : 94.5689 %
||T1||/||T2|| : 0.2396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.126807 |
| 4 1 | 2 2 | 18 | | 0.145960 |
| 4 1 | 3 2 | 19 | | -0.122989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.369119 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.376418 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.201495 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.376418 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.349350 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.201495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8218
Printed all single excitations greater than 0.046610
Printed all double excitations greater than 0.194493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1438 %
Double Excitation Contribution : 38.8562 %
||T1||/||T2|| : 1.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.156896 |
| 4 1 | 2 2 | 18 | | -0.743086 |
| 4 1 | 3 2 | 19 | | 0.159261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.320922 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.158552 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.158555 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.138308 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.138308 |
| 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.125179 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.130555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9091
Printed all single excitations greater than 0.156389
Printed all double excitations greater than 0.124669
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= 0.377507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238657 6.494177
2 0.377983 10.285438
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= 0.377983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238656 6.494165
2 0.377980 10.285365
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.018507016432807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6823 %
Double Excitation Contribution : 13.3177 %
||T1||/||T2|| : 2.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.916956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088316 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.124282 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.112071 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.136032 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116808 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.186207
Printed all double excitations greater than 0.072987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4796 %
Double Excitation Contribution : 94.5204 %
||T1||/||T2|| : 0.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.126990 |
| 4 1 | 2 2 | 18 | | 0.146794 |
| 4 1 | 3 2 | 19 | | -0.123713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.368651 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.376040 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.201477 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.376040 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.349111 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.201477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8214
Printed all single excitations greater than 0.046817
Printed all double excitations greater than 0.194443
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238783 6.497605
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238782 6.497602
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.157704733553473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7452 %
Double Excitation Contribution : 13.2548 %
||T1||/||T2|| : 2.5582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.917298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088019 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.123938 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.111762 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.135843 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116563 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.186274
Printed all double excitations greater than 0.072814
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.461216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2386501121 6.4939998921
2 0.3696535777 10.0587855270
3 0.4573635158 12.4454943508
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.157837115880938
@@ 4 2 -104.026833650291977
@@ 4 3 -103.939123712223989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5748 %
Double Excitation Contribution (+/-): 0.0237 % / 2.4016 %
||T1||/||T2|| : 6.3430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.970563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064436 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.058132 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068264 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060536 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056864 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0780 %
Double Excitation Contribution (+/-): 0.0939 % / 99.8281 %
||T1||/||T2|| : 0.0279
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 | 64 | | -0.013462 |
| 2 3 | 2 1 | 65 | | 0.012468 |
| 3 2 | 1 1 | 33 | | 0.013462 |
| 3 2 | 2 1 | 34 | | -0.012468 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.390799 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401884 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.216140 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401884 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.380000 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.216140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8451
Printed all single excitations greater than 0.005585
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2188 %
Double Excitation Contribution (+/-): 0.0371 % / 17.7442 %
||T1||/||T2|| : 2.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.887010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 2 2 | 34 32 | (-) 4188 | 0.157630 |
| 3 2 1 1 | 3 2 2 2 | 34 33 | (-) 4322 | -0.159483 |
| 3 2 1 1 | 1 3 2 2 | 32 34 | (-) 4454 | -0.157629 |
| 3 2 1 1 | 2 3 2 2 | 33 34 | (-) 4455 | 0.159488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.181349
Printed all double excitations greater than 0.084336
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= 0.457364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238651 6.494024
2 0.369677 10.059432
3 0.457368 12.445615
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.939119264553000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5748 %
Double Excitation Contribution (+/-): 0.0237 % / 2.4016 %
||T1||/||T2|| : 6.3430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.970563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064436 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.058132 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068264 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060536 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056864 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0780 %
Double Excitation Contribution (+/-): 0.0939 % / 99.8281 %
||T1||/||T2|| : 0.0279
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 | 64 | | -0.013462 |
| 2 3 | 2 1 | 65 | | 0.012468 |
| 3 2 | 1 1 | 33 | | 0.013462 |
| 3 2 | 2 1 | 34 | | -0.012468 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.390799 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401884 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.216140 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401884 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.380000 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.216140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8451
Printed all single excitations greater than 0.005585
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2188 %
Double Excitation Contribution (+/-): 0.0371 % / 17.7442 %
||T1||/||T2|| : 2.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.887009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 2 2 | 34 32 | (-) 4188 | 0.157630 |
| 3 2 1 1 | 3 2 2 2 | 34 33 | (-) 4322 | -0.159483 |
| 3 2 1 1 | 1 3 2 2 | 32 34 | (-) 4454 | -0.157629 |
| 3 2 1 1 | 2 3 2 2 | 33 34 | (-) 4455 | 0.159488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.181349
Printed all double excitations greater than 0.084336
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= 0.369677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238707 6.495536
2 0.370203 10.073735
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= 0.370203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238706 6.495533
2 0.370200 10.073652
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.026287326080023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5812 %
Double Excitation Contribution (+/-): 0.0235 % / 2.3953 %
||T1||/||T2|| : 6.3516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.970597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064314 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.058028 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068202 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060460 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056798 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0788 %
Double Excitation Contribution (+/-): 0.0940 % / 99.8272 %
||T1||/||T2|| : 0.0281
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 | 64 | | -0.013536 |
| 2 3 | 2 1 | 65 | | 0.012520 |
| 3 2 | 1 1 | 33 | | 0.013536 |
| 3 2 | 2 1 | 34 | | -0.012520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.390457 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401594 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.216172 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401594 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.379720 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.216172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8446
Printed all single excitations greater than 0.005613
Printed all double excitations greater than 0.199921
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238802 6.498139
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.157685009133374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5966 %
Double Excitation Contribution (+/-): 0.0235 % / 2.3799 %
||T1||/||T2|| : 6.3724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.970668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064052 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.057793 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068030 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060267 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056581 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031006
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.1451453148
Total MP2 energy: -104.3756773636
Total CC2 energy: -104.3776724060
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1326316 | 3.60909 | 29109.261 | 95.34 |
| ^1A1 | 2 | 0.1923554 | 5.23426 | 42217.131 | 96.14 |
| ^1A1 | 3 | 0.2174396 | 5.91683 | 47722.482 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1056312 | 2.87437 | 23183.378 | 99.60 |
| ^3A1 | 2 | 0.1650726 | 4.49185 | 36229.249 | 99.39 |
| ^3A1 | 3 | 0.2031531 | 5.52808 | 44586.958 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1520610 | 4.13779 | 33373.538 | 94.87 |
| ^1B1 | 2 | 0.2274989 | 6.19056 | 49930.238 | 95.42 |
| ^1B1 | 3 | 0.2561617 | 6.97052 | 56221.001 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1235075 | 3.36081 | 27106.770 | 99.53 |
| ^3B1 | 2 | 0.2144255 | 5.83481 | 47060.947 | 99.06 |
| ^3B1 | 3 | 0.2393036 | 6.51178 | 52521.075 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1520610 | 4.13779 | 33373.538 | 94.87 |
| ^1B2 | 2 | 0.2274989 | 6.19056 | 49930.238 | 95.42 |
| ^1B2 | 3 | 0.2561617 | 6.97052 | 56221.001 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1235075 | 3.36081 | 27106.770 | 99.53 |
| ^3B2 | 2 | 0.2144255 | 5.83481 | 47060.947 | 99.06 |
| ^3B2 | 3 | 0.2393036 | 6.51178 | 52521.075 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2491851 | 6.78067 | 54689.815 | 94.94 |
| ^1A2 | 2 | 0.4724174 | 12.85513 | 103683.633 | 94.64 |
| ^1A2 | 3 | 0.5294380 | 14.40674 | 116198.207 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2462325 | 6.70033 | 54041.788 | 99.34 |
| ^3A2 | 2 | 0.4685935 | 12.75108 | 102844.385 | 99.29 |
| ^3A2 | 3 | 0.5284524 | 14.37992 | 115981.885 | 99.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.2450408533
2 ^1A1 -104.1853170013
3 ^1A1 -104.1602327782
1 ^3A1 -104.2720411643
2 ^3A1 -104.2125997995
3 ^3A1 -104.1745192742
1 ^1B1 -104.2256113789
2 ^1B1 -104.1501734994
3 ^1B1 -104.1215106750
1 ^3B1 -104.2541648750
2 ^3B1 -104.1632469501
3 ^3B1 -104.1383687767
1 ^1B2 -104.2256113789
2 ^1B2 -104.1501734994
3 ^1B2 -104.1215106750
1 ^3B2 -104.2541648750
2 ^3B2 -104.1632469501
3 ^3B2 -104.1383687767
1 ^1A2 -104.1284872737
2 ^1A2 -103.9052550103
3 ^1A2 -103.8482344149
1 ^3A2 -104.1314399010
2 ^3A2 -103.9090789032
3 ^3A2 -103.8492200512
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.3776724060
Total CCSD energy: -104.3911258130
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1286935 | 3.50193 | 28244.968 | 90.94 |
| ^1A1 | 2 | 0.1882593 | 5.12280 | 41318.140 | 91.29 |
| ^1A1 | 3 | 0.2145249 | 5.83752 | 47082.768 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1060968 | 2.88704 | 23285.550 | 99.06 |
| ^3A1 | 2 | 0.1632751 | 4.44294 | 35834.750 | 98.51 |
| ^3A1 | 3 | 0.2007319 | 5.46219 | 44055.563 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1463243 | 3.98169 | 32114.470 | 89.39 |
| ^1B1 | 2 | 0.2234851 | 6.08134 | 49049.306 | 90.69 |
| ^1B1 | 3 | 0.2517564 | 6.85064 | 55254.149 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1220689 | 3.32166 | 26791.033 | 98.69 |
| ^3B1 | 2 | 0.2112943 | 5.74961 | 46373.738 | 97.91 |
| ^3B1 | 3 | 0.2346591 | 6.38540 | 51501.715 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1463243 | 3.98169 | 32114.470 | 89.39 |
| ^1B2 | 2 | 0.2234851 | 6.08134 | 49049.306 | 90.69 |
| ^1B2 | 3 | 0.2517564 | 6.85064 | 55254.149 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1220689 | 3.32166 | 26791.033 | 98.69 |
| ^3B2 | 2 | 0.2112943 | 5.74961 | 46373.738 | 97.91 |
| ^3B2 | 3 | 0.2346591 | 6.38540 | 51501.715 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2416528 | 6.57571 | 53036.655 | 88.38 |
| ^1A2 | 2 | 0.3958928 | 10.77279 | 86888.433 | 7.84 |
| ^1A2 | 3 | 0.4658383 | 12.67610 | 102239.683 | 73.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2408814 | 6.55472 | 52867.356 | 97.95 |
| ^3A2 | 2 | 0.3883332 | 10.56708 | 85229.284 | 0.10 |
| ^3A2 | 3 | 0.4612156 | 12.55032 | 101225.128 | 96.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.2624322663
2 ^1A1 -104.2028665133
3 ^1A1 -104.1766009373
1 ^3A1 -104.2850290378
2 ^3A1 -104.2278506777
3 ^3A1 -104.1903938976
1 ^1B1 -104.2448015183
2 ^1B1 -104.1676407282
3 ^1B1 -104.1393693821
1 ^3B1 -104.2690568848
2 ^3B1 -104.1798315122
3 ^3B1 -104.1564667324
1 ^1B2 -104.2448015183
2 ^1B2 -104.1676407282
3 ^1B2 -104.1393693821
1 ^3B2 -104.2690568848
2 ^3B2 -104.1798315122
3 ^3B2 -104.1564667324
1 ^1A2 -104.1494730314
2 ^1A2 -103.9952329793
3 ^1A2 -103.9252875380
1 ^3A2 -104.1502444134
2 ^3A2 -104.0027926185
3 ^3A2 -103.9299101890
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.3911258130
Total CC3 energy: -104.3964872280
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1260831 | 3.43090 | 27672.040 | 89.43 |
| ^1A1 | 2 | 0.1853198 | 5.04281 | 40672.990 | 89.99 |
| ^1A1 | 3 | 0.2120621 | 5.77050 | 46542.251 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1053527 | 2.86679 | 23122.252 | 98.89 |
| ^3A1 | 2 | 0.1621526 | 4.41240 | 35588.392 | 98.23 |
| ^3A1 | 3 | 0.1990378 | 5.41609 | 43683.746 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1432579 | 3.89825 | 31441.477 | 87.81 |
| ^1B1 | 2 | 0.2207767 | 6.00764 | 48454.885 | 89.22 |
| ^1B1 | 3 | 0.2486984 | 6.76743 | 54582.991 | 89.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1209077 | 3.29007 | 26536.183 | 98.45 |
| ^3B1 | 2 | 0.2091630 | 5.69162 | 45905.983 | 97.57 |
| ^3B1 | 3 | 0.2326898 | 6.33181 | 51069.511 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1432579 | 3.89825 | 31441.477 | 87.81 |
| ^1B2 | 2 | 0.2207767 | 6.00764 | 48454.885 | 89.22 |
| ^1B2 | 3 | 0.2486984 | 6.76743 | 54582.991 | 89.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1209077 | 3.29007 | 26536.183 | 98.45 |
| ^3B2 | 2 | 0.2091630 | 5.69162 | 45905.983 | 97.57 |
| ^3B2 | 3 | 0.2326898 | 6.33181 | 51069.511 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2387825 | 6.49760 | 52406.699 | 86.75 |
| ^1A2 | 2 | 0.3779802 | 10.28536 | 82957.067 | 5.48 |
| ^1A2 | 3 | 0.4593906 | 12.50065 | 100824.572 | 61.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2388022 | 6.49814 | 52411.028 | 97.60 |
| ^3A2 | 2 | 0.3701999 | 10.07365 | 81249.486 | 0.08 |
| ^3A2 | 3 | 0.4573680 | 12.44562 | 100380.664 | 82.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.2704041353
2 ^1A1 -104.2111674485
3 ^1A1 -104.1844251271
1 ^3A1 -104.2911344929
2 ^3A1 -104.2343345822
3 ^3A1 -104.1974494359
1 ^1B1 -104.2532293188
2 ^1B1 -104.1757105249
3 ^1B1 -104.1477888174
1 ^3B1 -104.2755794802
2 ^3B1 -104.1873241793
3 ^3B1 -104.1637974127
1 ^1B2 -104.2532293188
2 ^1B2 -104.1757105249
3 ^1B2 -104.1477888174
1 ^3B2 -104.2755794802
2 ^3B2 -104.1873241793
3 ^3B2 -104.1637974127
1 ^1A2 -104.1577047336
2 ^1A2 -104.0185070164
3 ^1A2 -103.9370966729
1 ^3A2 -104.1576850091
2 ^3A2 -104.0262873261
3 ^3A2 -103.9391192646
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 19315.510 4858.764
Date and time (Linux) : Wed Jan 22 22:23:37 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 22 minutes 3 seconds
Total wall time used in DALTON: 1 hour 21 minutes 1 second
Date and time (Linux) : Wed Jan 22 22:23:37 2020
Host name : nazare087.cluster
Reference in New Issue View Git Blame Copy Permalink