loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/BF/QZ/bf_bf-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8955 lines
380 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 09:42:02 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.73376514 Isotope 1
5 : 0.00000000 0.00000000 -1.26623486 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2662348621
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.807400 0.000000 1.000000 0.000000
IC 7.807400 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64730.77 MHz ( 2.159186 cm-1)
@ Nuclear repulsion energy : 22.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B 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 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B 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 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B 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 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B 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 0.27271193 0.69316454 2.31214804
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 4.27 seconds
Total CPU time used in HERMIT: 4.58 seconds
Total wall time used in HERMIT: 1.16 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
-26.386388 -7.721805 -1.774466 -0.789546 -0.372247
-0.140648
Huckel EWMO eigenvalues for symmetry : 2
-0.790918 -0.248982
Huckel EWMO eigenvalues for symmetry : 3
-0.790918 -0.248982
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:42:03 2020
Host name : nazare014.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -123.814541209 2.62D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996500
@ MULPOP B 0.10; F -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.089117592 6.06D-01 -2.75D-01 5 1 1 0
Virial theorem: -V/T = 1.988573
@ MULPOP B -0.08; F 0.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.106095497 1.69D-01 -1.70D-02 5 1 1 0
Virial theorem: -V/T = 1.995015
@ MULPOP B -0.13; F 0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.108009101 7.21D-02 -1.91D-03 5 1 1 0
Virial theorem: -V/T = 1.992759
@ MULPOP B -0.10; F 0.10;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.108295865 1.33D-02 -2.87D-04 5 1 1 0
Virial theorem: -V/T = 1.993588
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 6 -124.108316155 2.05D-03 -2.03D-05 5 1 1 0
Virial theorem: -V/T = 1.993494
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 7 -124.108316656 1.76D-04 -5.01D-07 5 1 1 0
Virial theorem: -V/T = 1.993508
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 8 -124.108316660 2.68D-05 -4.00D-09 5 1 1 0
Virial theorem: -V/T = 1.993507
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 9 -124.108316660 5.38D-06 -9.25D-11 5 1 1 0
Virial theorem: -V/T = 1.993507
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 10 -124.108316660 8.38D-07 -2.56D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.108316660134 8.38D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.42136222 -7.65747078 -1.81868524 -0.93924156 -0.38026535
0.11171072 0.16130729 0.35467576 0.37482863 0.46871376
0.55525699 0.63286295 0.93206952 1.05792405 1.19621240
1.19652352 1.23602235 1.39589211 1.46239483 1.98216398
2.02937855 2.21258384 2.41666064 2.45558996 2.76421589
2 B1 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875
0.75716310 1.21601811 1.22175226 1.48225569 1.52619096
2.08440362 2.51935562 2.88365991 3.33843782 3.80855239
3.94802930 4.08681822 4.65905306 4.83333562 5.07623034
5.36795711
3 B2 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875
0.75716310 1.21601811 1.22175226 1.48225569 1.52619096
2.08440362 2.51935562 2.88365991 3.33843782 3.80855239
3.94802930 4.08681822 4.65905306 4.83333562 5.07623034
5.36795711
4 A2 0.37482863 1.05792405 1.19621240 1.98216398 2.41666064
3.40489776 3.77321502 3.82575658 5.06331011 5.49139583
6.00833780 11.82593221 12.31385288 14.91815843 15.81098336
31.46080508
E(LUMO) : 0.09836877 au (symmetry 3)
- E(HOMO) : -0.38026535 au (symmetry 1)
------------------------------------------
gap : 0.47863412 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.323 0.859
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.108316660134
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -146.608316660134
@ Final gradient norm: 0.000000837946
Date and time (Linux) : Wed Jan 22 09:42:04 2020
Host name : nazare014.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 B :s -0.0000 1.0019 -0.0224 0.0084 -0.0040 -0.0988 0.1156
2 B :s 0.0001 0.0180 0.3547 -0.4783 0.7029 -0.5985 0.7857
3 B :s -0.0016 -0.0071 0.0242 -0.0949 -0.1231 -3.5001 3.7714
4 B :s 0.0006 -0.0009 -0.1933 0.2817 0.1505 2.8051 -5.1864
5 B :s 0.0000 -0.0056 -0.0974 0.1588 0.3037 6.5959 -5.5536
6 B :pz 0.0005 0.0333 0.3740 -0.4778 -0.6056 0.2383 -0.1006
7 B :pz -0.0017 -0.0208 -0.0266 -0.0276 -0.0009 0.1581 0.6466
8 B :pz 0.0003 -0.0161 -0.1768 0.2584 0.0766 -2.1685 -3.1523
9 B :pz -0.0001 -0.0085 -0.0937 0.1271 0.0932 0.9794 1.5423
10 B :dxx 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597
11 B :dyy 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597
12 B :dzz -0.0000 0.0001 0.0173 -0.0182 -0.0059 0.1287 -0.1604
13 B :dxx -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021
14 B :dyy -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021
15 B :dzz -0.0003 -0.0046 0.0080 -0.0411 -0.0419 -1.2674 1.2644
16 B :dxx -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822
17 B :dyy -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822
18 B :dzz 0.0000 -0.0004 0.0024 -0.0051 -0.0402 -1.3509 1.1797
19 B :fxxz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189
20 B :fyyz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189
21 B :fzzz 0.0001 0.0007 0.0061 -0.0063 -0.0017 0.0009 0.0183
22 B :fxxz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932
23 B :fyyz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932
24 B :fzzz -0.0001 -0.0003 0.0039 -0.0114 -0.0003 0.1374 0.3083
25 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545
26 B :g500 0.0000 0.0000 -0.0013 0.0017 0.0029 0.0886 -0.1090
27 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052
28 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545
29 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052
30 B :g500 0.0000 0.0001 0.0021 -0.0011 0.0002 0.0496 -0.0494
31 F :s 1.0018 -0.0008 -0.0101 0.0001 -0.0000 0.0051 -0.0018
32 F :s 0.0080 0.0055 0.9063 0.2553 -0.1145 -0.1018 -0.0966
33 F :s 0.0004 0.0017 0.0151 -0.0048 -0.0112 -0.1196 -0.0096
34 F :s -0.0022 -0.0001 -0.0703 0.1055 0.0198 -0.0270 -0.1816
35 F :s -0.0040 -0.0002 -0.0763 0.1186 0.0269 1.5061 0.4322
36 F :pz -0.0052 -0.0056 -0.1706 0.9195 0.1366 -0.0935 0.0189
37 F :pz 0.0033 0.0026 -0.0015 0.0095 0.0048 -0.0190 -0.0844
38 F :pz -0.0005 -0.0150 0.0434 -0.1283 -0.0319 0.0375 0.3910
39 F :pz 0.0012 0.0007 0.0298 -0.0757 -0.0146 -0.5016 -0.2969
45 F :dzz 0.0006 0.0001 0.0035 -0.0077 -0.0031 -0.0117 -0.0049
46 F :dxx 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408
47 F :dyy 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408
48 F :dzz 0.0008 0.0029 0.0075 0.0087 -0.0000 -0.0490 -0.0229
52 F :fxxz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405
53 F :fyyz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405
54 F :fzzz 0.0001 0.0012 -0.0020 0.0069 0.0013 -0.0199 -0.0402
Orbital 8 9 10 11 12 13 14
1 B :s -0.1675 -0.0000 -0.1039 0.2926 -0.0190 -0.2691 0.0000
2 B :s -0.5811 -0.0000 -0.2769 0.7842 -0.0878 -1.3352 0.0000
3 B :s -4.6048 -0.0000 -4.7724 10.1987 -1.6398 -9.3028 0.0000
4 B :s 13.7719 0.0000 -1.4208 -20.7223 -4.1415 20.7612 -0.0000
5 B :s 3.4946 -0.0000 6.8537 -7.2663 1.7720 4.4412 0.0000
6 B :pz -0.0468 -0.0000 -0.1088 0.4226 -0.3907 0.8696 0.0000
7 B :pz 1.9689 -0.0000 0.0021 0.8775 -3.6961 2.3305 -0.0000
8 B :pz -1.2011 0.0000 -8.8538 -7.3803 7.1803 -5.9036 -0.0000
9 B :pz 0.4783 -0.0000 1.1163 1.1896 0.2721 0.6815 0.0000
10 B :dxx 0.2229 0.1321 0.1526 -0.4583 -0.0437 0.3804 -0.3223
11 B :dyy 0.2229 -0.1321 0.1526 -0.4583 -0.0437 0.3804 0.3223
12 B :dzz 0.1754 -0.0000 0.1823 -0.3471 0.2590 0.2571 0.0000
13 B :dxx -1.8456 -0.7575 -1.2630 3.5998 0.2746 -2.9763 2.2341
14 B :dyy -1.8456 0.7575 -1.2630 3.5998 0.2746 -2.9763 -2.2341
15 B :dzz -0.6486 0.0000 -2.3134 2.8926 -2.5941 -2.5700 -0.0000
16 B :dxx -1.5334 0.6624 -1.3745 2.4367 -0.4948 -1.8644 -0.5438
17 B :dyy -1.5334 -0.6624 -1.3745 2.4367 -0.4948 -1.8644 0.5438
18 B :dzz -0.1215 0.0000 -2.9345 2.3253 0.8068 -0.8119 -0.0000
19 B :fxxz 0.0141 -0.0011 0.0333 0.0314 -0.0131 0.0743 -0.0170
20 B :fyyz 0.0141 0.0011 0.0333 0.0314 -0.0131 0.0743 0.0170
21 B :fzzz 0.0505 -0.0000 -0.0152 0.0300 -0.0559 0.0558 0.0000
22 B :fxxz 0.4775 0.0175 0.4073 0.4973 -1.1016 1.0249 0.1868
23 B :fyyz 0.4775 -0.0175 0.4073 0.4973 -1.1016 1.0249 -0.1868
24 B :fzzz 0.7316 -0.0000 0.2033 0.4874 -1.2048 1.2477 -0.0000
25 B :g500 0.0771 0.0633 0.0472 -0.1541 -0.0302 0.1182 -0.1707
26 B :g500 0.1542 0.0000 0.0945 -0.3083 -0.0604 0.2364 -0.0000
27 B :g500 0.0906 0.0645 0.1519 -0.2537 0.1306 0.2089 -0.1652
28 B :g500 0.0771 -0.0633 0.0472 -0.1541 -0.0302 0.1182 0.1707
29 B :g500 0.0906 -0.0645 0.1519 -0.2537 0.1306 0.2089 0.1652
30 B :g500 0.0346 -0.0000 0.0824 -0.0991 0.1562 0.1069 0.0000
31 F :s -0.0245 0.0000 0.0492 0.0079 -0.0200 -0.0320 0.0000
32 F :s -0.0721 -0.0000 0.4588 0.1894 -0.0127 -0.1856 0.0000
33 F :s 0.4057 -0.0000 -0.7475 -0.1482 0.1050 0.3409 0.0000
34 F :s -0.0361 0.0000 -0.4420 -0.5800 0.7027 0.3890 -0.0000
35 F :s -9.1164 -0.0000 13.4128 5.1707 3.3863 -8.1507 0.0000
36 F :pz -0.1741 -0.0000 0.0586 -0.1058 0.0548 0.4250 -0.0000
37 F :pz -0.1427 -0.0000 0.0376 -0.1634 0.0193 -0.3305 0.0000
38 F :pz 0.9664 0.0000 -0.5364 0.7066 -0.1186 1.7116 -0.0000
39 F :pz 2.3610 0.0000 -2.7561 -1.9486 -4.4306 0.7810 -0.0000
40 F :dxx 0.0107 0.0010 -0.0191 -0.0024 0.0059 0.0112 0.0047
41 F :dyy 0.0107 -0.0010 -0.0191 -0.0024 0.0059 0.0112 -0.0047
42 F :dzz 0.0057 0.0000 -0.0117 -0.0013 0.0101 0.0096 -0.0000
43 F :dxx 0.0233 0.0028 -0.0508 -0.0093 0.0167 0.0241 0.0069
44 F :dyy 0.0233 -0.0028 -0.0508 -0.0093 0.0167 0.0241 -0.0069
45 F :dzz 0.0509 0.0000 -0.0734 -0.0236 -0.0173 0.0253 -0.0000
46 F :dxx 0.3339 0.0085 -0.7079 -0.2349 0.1647 0.2999 0.0426
47 F :dyy 0.3339 -0.0085 -0.7079 -0.2349 0.1647 0.2999 -0.0426
48 F :dzz 0.1996 -0.0000 -0.4878 -0.1495 0.4181 0.4299 0.0000
52 F :fxxz -0.0640 0.0011 0.0092 -0.0760 -0.0044 -0.1659 -0.0000
53 F :fyyz -0.0640 -0.0011 0.0092 -0.0760 -0.0044 -0.1659 0.0000
54 F :fzzz -0.0414 -0.0000 -0.0177 -0.0863 -0.0582 -0.1756 0.0000
56 F :g500 0.0098 -0.0000 -0.0160 -0.0018 0.0015 0.0087 0.0000
57 F :g500 0.0058 0.0001 -0.0121 -0.0039 0.0050 0.0062 0.0010
59 F :g500 0.0058 -0.0001 -0.0121 -0.0039 0.0050 0.0062 -0.0010
Orbital 15
10 B :dxx -0.1512
11 B :dyy 0.1512
13 B :dxx 1.0456
14 B :dyy -1.0456
16 B :dxx -0.2175
17 B :dyy 0.2175
19 B :fxxz 0.0508
20 B :fyyz -0.0508
22 B :fxxz -0.4759
23 B :fyyz 0.4759
25 B :g500 -0.0779
27 B :g500 -0.0974
28 B :g500 0.0779
29 B :g500 0.0974
52 F :fxxz -0.0194
53 F :fyyz 0.0194
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942
2 B :px 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774
3 B :px 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060
4 B :px 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302
5 B :dxz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187
6 B :dxz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063
7 B :dxz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581
8 B :fxxx 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
9 B :fxyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
10 B :fxzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558
11 B :fxxx -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
12 B :fxyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
13 B :fxzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735
14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060
17 F :px -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614
18 F :px -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052
19 F :px 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215
20 F :px 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850
22 F :dxz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106
23 F :dxz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377
24 F :fxxx -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
25 F :fxyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
26 F :fxzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008
27 F :fxxx -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
28 F :fxyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
29 F :fxzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431
Orbital 8 9 10 11
1 B :px -0.0000 -0.1309 0.9930 0.5421
2 B :px 0.0000 1.0622 -2.2239 0.1732
3 B :px -0.0000 -0.8208 10.2026 2.1069
4 B :px 0.0000 0.2498 -1.2288 -0.0575
5 B :dxz 0.0000 -0.3508 0.0885 -0.6100
6 B :dxz 0.0000 3.7401 -0.5558 3.9299
7 B :dxz -0.0000 0.6859 0.1854 0.4557
8 B :fxxx -0.0265 0.0264 -0.0670 -0.0113
9 B :fxyy 0.0794 0.0264 -0.0670 -0.0113
10 B :fxzz -0.0000 0.1033 -0.1126 0.1258
11 B :fxxx 0.2177 0.0443 -1.5061 -0.2294
12 B :fxyy -0.6532 0.0443 -1.5061 -0.2294
13 B :fxzz 0.0000 1.8585 -1.3854 0.2867
14 B :g500 0.0033 -0.2323 0.0425 -0.3425
15 B :g500 -0.0100 -0.2323 0.0425 -0.3425
16 B :g500 0.0000 -0.0802 0.0245 -0.2362
17 F :px -0.0000 -0.3911 0.0618 -0.5705
18 F :px 0.0000 1.3366 -0.0577 -1.1210
19 F :px -0.0000 -5.9868 0.2410 4.6854
20 F :px 0.0000 -1.6927 -0.1634 -2.7162
21 F :dxz 0.0000 -0.0071 -0.0060 0.0133
22 F :dxz -0.0000 -0.0141 -0.0121 0.0730
23 F :dxz 0.0000 0.8920 -0.2273 1.4044
24 F :fxxx 0.0004 0.0071 0.0008 -0.0280
25 F :fxyy -0.0013 0.0071 0.0008 -0.0280
26 F :fxzz -0.0000 0.0143 0.0021 -0.0230
27 F :fxxx -0.0007 0.5100 -0.0145 -0.5534
28 F :fxyy 0.0020 0.5100 -0.0145 -0.5534
29 F :fxzz -0.0000 0.4109 0.0092 -0.6454
30 F :g500 0.0000 -0.0042 0.0019 -0.0144
31 F :g500 -0.0001 -0.0042 0.0019 -0.0144
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942
2 B :py 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774
3 B :py 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060
4 B :py 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302
5 B :dyz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187
6 B :dyz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063
7 B :dyz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581
8 B :fxxy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
9 B :fyyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
10 B :fyzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558
11 B :fxxy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
12 B :fyyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
13 B :fyzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735
14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060
17 F :py -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614
18 F :py -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052
19 F :py 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215
20 F :py 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850
22 F :dyz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106
23 F :dyz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377
24 F :fxxy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
25 F :fyyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
26 F :fyzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008
27 F :fxxy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
28 F :fyyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
29 F :fyzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431
Orbital 8 9 10 11
1 B :py -0.0000 -0.1309 0.9930 0.5421
2 B :py 0.0000 1.0622 -2.2239 0.1732
3 B :py -0.0000 -0.8208 10.2026 2.1069
4 B :py 0.0000 0.2498 -1.2288 -0.0575
5 B :dyz 0.0000 -0.3508 0.0885 -0.6100
6 B :dyz 0.0000 3.7401 -0.5558 3.9299
7 B :dyz -0.0000 0.6859 0.1854 0.4557
8 B :fxxy 0.0794 0.0264 -0.0670 -0.0113
9 B :fyyy -0.0265 0.0264 -0.0670 -0.0113
10 B :fyzz -0.0000 0.1033 -0.1126 0.1258
11 B :fxxy -0.6532 0.0443 -1.5061 -0.2294
12 B :fyyy 0.2177 0.0443 -1.5061 -0.2294
13 B :fyzz 0.0000 1.8585 -1.3854 0.2867
14 B :g500 -0.0100 -0.2323 0.0425 -0.3425
15 B :g500 0.0033 -0.2323 0.0425 -0.3425
16 B :g500 0.0000 -0.0802 0.0245 -0.2362
17 F :py 0.0000 -0.3911 0.0618 -0.5705
18 F :py 0.0000 1.3366 -0.0577 -1.1210
19 F :py -0.0000 -5.9868 0.2410 4.6854
20 F :py 0.0000 -1.6927 -0.1634 -2.7162
21 F :dyz 0.0000 -0.0071 -0.0060 0.0133
22 F :dyz 0.0000 -0.0141 -0.0121 0.0730
23 F :dyz 0.0000 0.8920 -0.2273 1.4044
24 F :fxxy -0.0013 0.0071 0.0008 -0.0280
25 F :fyyy 0.0004 0.0071 0.0008 -0.0280
26 F :fyzz 0.0000 0.0143 0.0021 -0.0230
27 F :fxxy 0.0020 0.5100 -0.0145 -0.5534
28 F :fyyy -0.0007 0.5100 -0.0145 -0.5534
29 F :fyzz 0.0000 0.4109 0.0092 -0.6454
30 F :g500 -0.0001 -0.0042 0.0019 -0.0144
31 F :g500 0.0000 -0.0042 0.0019 -0.0144
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2642 -0.6445 0.3024 -0.2422 1.5923 0.0000 -0.1748
2 B :dxy -1.5150 4.4683 -2.0912 1.6098 -6.9521 0.0000 0.9750
3 B :dxy 1.3248 -1.0876 0.4350 -0.0680 0.8539 0.0000 -0.0261
4 B :fxyz -0.0022 -0.0341 -0.1016 -0.0281 0.0476 0.0000 0.6430
5 B :fxyz 0.0351 0.3735 0.9517 0.8708 0.0063 -0.0000 0.0623
6 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 -0.2886 -0.1784
7 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 0.2886 -0.1784
8 B :g500 0.1289 -0.3304 0.1949 -0.0658 0.7377 -0.0000 0.5125
9 F :dxy 0.0019 0.0093 0.0083 0.0003 0.0022 -0.0000 0.0271
10 F :dxy 0.0057 0.0138 0.0061 -0.1337 0.0051 0.0000 0.0140
11 F :dxy 0.0170 0.0852 0.0183 -1.4558 -0.0705 -0.0000 -0.8177
13 F :fxyz 0.0021 -0.0000 0.0388 0.0289 -0.0065 0.0000 -0.1385
14 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 -0.0009 0.0235
15 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 0.0009 0.0235
16 F :g500 0.0002 0.0020 0.0022 0.0251 0.0021 0.0000 -0.0051
Orbital 8 9 10
1 B :dxy 0.0234 0.3537 0.0384
2 B :dxy 0.0570 5.3407 -1.3895
3 B :dxy 0.0271 -0.5035 0.0545
4 B :fxyz -0.7778 -0.0132 0.2126
5 B :fxyz 0.6978 -0.0469 -0.3491
6 B :g500 -0.0699 -0.6816 0.1384
7 B :g500 -0.0699 -0.6816 0.1384
8 B :g500 0.6006 -0.6925 0.1837
9 F :dxy -0.0088 -0.0276 -0.2393
10 F :dxy -0.0193 -0.0133 0.0233
11 F :dxy -0.5699 0.1589 0.9522
12 F :fxyz -0.0245 0.0026 0.0078
13 F :fxyz 0.2702 -0.0552 -0.0962
14 F :g500 -0.0055 -0.0186 -0.1511
15 F :g500 -0.0055 -0.0186 -0.1511
16 F :g500 -0.0189 -0.0083 -0.1545
Total CPU time used in SIRIUS : 2.43 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 09:42:04 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5240106515357468
Iter. 1: Coupled cluster CC2 energy : -124.5238944514621977
Iter. 2: Coupled cluster CC2 energy : -124.5270095839771187
Iter. 3: Coupled cluster CC2 energy : -124.5276858164007194
Iter. 4: Coupled cluster CC2 energy : -124.5275915224650873
Iter. 5: Coupled cluster CC2 energy : -124.5275880759335791
Iter. 6: Coupled cluster CC2 energy : -124.5275951844910480
Iter. 7: Coupled cluster CC2 energy : -124.5275955395714647
Iter. 8: Coupled cluster CC2 energy : -124.5275953459979803
Iter. 9: Coupled cluster CC2 energy : -124.5275953531649122
CC2 energy converged to within 0.10D-07 is -124.527595353165
Final 2-norm of the CC vector function: 1.18784897D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083166601
Total MP2 energy: -124.5240106515
Total CC2 energy: -124.5275953532
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3078503019 8.3770328455
2 0.3519470352 9.5769659961
3 0.5082391665 13.8298912301
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.219745051215710
@@ 1 2 -124.175648317976595
@@ 1 3 -124.019356186667594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2314 %
Double Excitation Contribution : 2.7686 %
||T1||/||T2|| : 5.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.951998 |
| 1 1 | 2 5 | 222 | | 0.209598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082241 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.034931 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.039949 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.050102 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.036139 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.036139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.033278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4937 %
Double Excitation Contribution : 2.5063 %
||T1||/||T2|| : 6.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.228083 |
| 1 1 | 2 5 | 222 | | 0.952912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.069955 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.073614 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.039429 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.038186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0864 %
Double Excitation Contribution : 2.9136 %
||T1||/||T2|| : 5.7725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.967126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048474 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.059405 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.040627 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.040371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034138
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776520488 7.5552965765
2 0.3194496576 8.6926673693
3 0.4714686844 12.8293155139
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.249943304367903
@@ 1 2 -124.208145695543337
@@ 1 3 -124.056126668774525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4568 %
Double Excitation Contribution (+/-): 0.1102 % / 0.4330 %
||T1||/||T2|| : 13.5315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.947377 |
| 1 1 | 3 5 | 223 | | -0.224194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023132 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020268 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.018714 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017653 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015841 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5497 %
Double Excitation Contribution (+/-): 0.0624 % / 0.3879 %
||T1||/||T2|| : 14.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967355 |
| 1 1 | 6 5 | 226 | | -0.200031 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031199 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.015951 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.015464 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3177 %
Double Excitation Contribution (+/-): 0.1270 % / 0.5552 %
||T1||/||T2|| : 12.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.249287 |
| 1 1 | 3 5 | 223 | | 0.929143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017195 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.039463 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016520
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2575108588 7.0072269163
2 0.3810677200 10.3693801400
3 0.5696405915 15.5007089973
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.270084494390474
@@ 2 2 -124.146527633127533
@@ 2 3 -123.957954761650981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9803 %
Double Excitation Contribution : 3.0197 %
||T1||/||T2|| : 5.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.920127 |
| 2 1 | 2 5 | 126 | | 0.330689 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065109 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.039368 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.051854 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.036893 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0677 %
Double Excitation Contribution : 2.9323 %
||T1||/||T2|| : 5.7536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.334715 |
| 2 1 | 2 5 | 126 | | 0.901790 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.079035 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.071446 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.041163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3287 %
Double Excitation Contribution : 3.6713 %
||T1||/||T2|| : 5.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.966921 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.039490 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060969 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.039840 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.064907 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.058543 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.046682 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | -0.040585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038321
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1567905817 4.2664887588
2 0.3581831341 9.7466588795
3 0.5621317969 15.2963843012
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.370804771476500
@@ 2 2 -124.169412219064000
@@ 2 3 -123.965463556298147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6907 %
Double Excitation Contribution (+/-): 0.0623 % / 0.2470 %
||T1||/||T2|| : 17.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.792621 |
| 2 1 | 2 5 | 126 | | 0.590517 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015744 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.012216 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.011352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199690
Printed all double excitations greater than 0.011122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.0878 % / 0.5329 %
||T1||/||T2|| : 12.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.597412 |
| 2 1 | 2 5 | 126 | | 0.772513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028683 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019932 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016873 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.018956 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.017753 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3960 %
Double Excitation Contribution (+/-): 0.1025 % / 0.5015 %
||T1||/||T2|| : 12.8282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.979452 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027632 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.022577 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017338 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.017019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015543
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2575108588 7.0072269164
2 0.3810677200 10.3693801400
3 0.5696405915 15.5007089973
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.270084494390389
@@ 3 2 -124.146527633127207
@@ 3 3 -123.957954761650669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9803 %
Double Excitation Contribution : 3.0197 %
||T1||/||T2|| : 5.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.920127 |
| 3 1 | 2 5 | 126 | | 0.330689 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065109 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.039368 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.051854 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.036893 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0677 %
Double Excitation Contribution : 2.9323 %
||T1||/||T2|| : 5.7536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.334715 |
| 3 1 | 2 5 | 126 | | 0.901790 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.079035 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.071446 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.041163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3287 %
Double Excitation Contribution : 3.6713 %
||T1||/||T2|| : 5.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.966921 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.039490 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060969 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.039840 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.064907 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.058543 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.046682 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | -0.040585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038321
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1567905817 4.2664887588
2 0.3581831341 9.7466588796
3 0.5621317969 15.2963843012
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.370804771476500
@@ 3 2 -124.169412219063830
@@ 3 3 -123.965463556298118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6907 %
Double Excitation Contribution (+/-): 0.0623 % / 0.2470 %
||T1||/||T2|| : 17.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.792621 |
| 3 1 | 2 5 | 126 | | 0.590517 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015744 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.012216 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.011352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199690
Printed all double excitations greater than 0.011122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.0878 % / 0.5329 %
||T1||/||T2|| : 12.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.597412 |
| 3 1 | 2 5 | 126 | | 0.772513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028683 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019932 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016873 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.018956 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.017753 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3960 %
Double Excitation Contribution (+/-): 0.1025 % / 0.5015 %
||T1||/||T2|| : 12.8282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.979452 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027632 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.022577 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017338 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.017019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015543
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4952290581 13.4758681716
2 0.5709156355 15.5354047083
3 0.5723443277 15.5742814016
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.032366295077466
@@ 4 2 -123.956679717692225
@@ 4 3 -123.955251025458054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7212 %
Double Excitation Contribution : 4.2788 %
||T1||/||T2|| : 4.7298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.974931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.102433 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052553 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052553 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.041432 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.074943 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.045659 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.059770 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.043477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1671 %
Double Excitation Contribution : 4.8329 %
||T1||/||T2|| : 4.4375
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 | 112 | | 0.576329 |
| 2 3 | 2 1 | 113 | | 0.354972 |
| 3 2 | 1 1 | 81 | | -0.576329 |
| 3 2 | 2 1 | 82 | | -0.354972 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.009180 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016318 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.013400 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009180 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016318 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.013400 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016318 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.013400 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009180 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016318 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.013400 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.009180 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012849 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016089 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010351 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.022086 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | 0.010727 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.015274 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.011409 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011282 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011427 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.015130 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.011372 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.010255 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.041824 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.031201 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028029 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022563 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.014065 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010367 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.012259 |
| 4 1 1 1 | 8 29 5 4 | 72 194 | 78554 | 0.009019 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022575 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.023162 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015495 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014736 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.009024 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.023270 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.023162 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013952 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012683 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | 0.008883 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012271 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.012473 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011427 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.015130 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.011372 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.010255 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.041824 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.031201 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028029 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022563 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.014065 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.010367 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.012259 |
| 4 1 1 1 | 11 48 1 5 | 11 268 | 89001 | -0.009019 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.016003 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010447 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.012442 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.008894 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012271 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.012473 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012849 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016089 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010351 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.022086 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | -0.010727 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.015274 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.041824 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.031896 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030932 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.026036 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014822 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012094 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.023270 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.023162 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013952 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012683 |
| 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | -0.008883 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.041824 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.031896 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030932 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.026036 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014822 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012094 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.016003 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010447 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.012442 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.008894 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.011409 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011282 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.022575 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.023162 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015495 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014736 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.009024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.008794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6491 %
Double Excitation Contribution : 5.3509 %
||T1||/||T2|| : 4.2058
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 | 112 | | 0.577495 |
| 2 3 | 2 1 | 113 | | 0.351781 |
| 3 2 | 1 1 | 81 | | 0.577495 |
| 3 2 | 2 1 | 82 | | 0.351781 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.048394 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046264
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832475639 13.1498351294
2 0.5578063940 15.1786841029
3 0.5701038849 15.5133158505
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.044347789278305
@@ 4 2 -123.969788959127499
@@ 4 3 -123.957491468306060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4866 %
Double Excitation Contribution (+/-): 0.0815 % / 0.4318 %
||T1||/||T2|| : 13.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979519 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027720 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.020440 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.017707 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017754 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4935 %
Double Excitation Contribution (+/-): 0.3962 % / 1.1103 %
||T1||/||T2|| : 8.0858
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 | 112 | | 0.568982 |
| 2 3 | 2 1 | 113 | | 0.365470 |
| 3 2 | 1 1 | 81 | | 0.568982 |
| 3 2 | 2 1 | 82 | | 0.365470 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005058 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005058 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006108 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005674 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009275 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007592 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009275 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007592 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.006108 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005674 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005837 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006217 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006679 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007793 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005013 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009916 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010748 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005098 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005231 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006942 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007449 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.005322 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.005543 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005277 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008586 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005317 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005529 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.007369 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007161 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006880 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005501 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.004983 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017222 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013489 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011902 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013174 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009733 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010752 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007930 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006769 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005022 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005096 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006239 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.010743 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010473 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007876 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007320 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009598 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010461 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005967 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006784 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006285 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005462 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005352 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005974 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.006097 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005529 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.007369 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007161 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006880 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005501 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.004983 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017222 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013489 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013174 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010752 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006769 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005022 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.005096 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006239 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007407 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007924 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007515 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005121 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005621 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006221 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006404 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011902 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005967 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005352 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005974 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006097 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.005837 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.006217 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006679 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.007793 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005013 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009916 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010748 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005098 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005231 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006942 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.007449 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.019676 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014906 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015026 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012852 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007426 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005928 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009598 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010461 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006784 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006285 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.019676 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014906 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015026 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012852 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007426 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005928 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007407 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007924 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007515 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005121 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005621 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006221 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006404 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.005322 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.005543 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005277 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.008586 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005317 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.010743 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010473 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007876 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007320 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009733 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007930 |
| 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | 0.005462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.004910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2560 %
Double Excitation Contribution (+/-): 0.4396 % / 1.3044 %
||T1||/||T2|| : 7.5061
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 | 112 | | -0.586174 |
| 2 3 | 2 1 | 113 | | -0.359619 |
| 3 2 | 1 1 | 81 | | 0.586174 |
| 3 2 | 2 1 | 82 | | 0.359619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.015814 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010885 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010885 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.007076 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006728 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005962 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006728 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.005962 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006728 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.005962 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006728 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005962 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006122 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006532 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.007031 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008180 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010378 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011226 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005301 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005451 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.007241 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007763 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.005676 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006029 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005803 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.009099 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005724 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005799 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.007910 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007696 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.007197 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005778 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.018712 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.014731 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013103 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013809 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010416 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011063 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008680 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006852 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006205 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012900 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011719 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008136 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007434 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010305 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011751 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.006297 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006762 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006441 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005890 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.005584 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.006238 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.006339 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005799 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007910 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.007696 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.007197 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005778 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.018712 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.014731 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013809 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.011063 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006852 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.006205 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007579 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.008118 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007636 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005294 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005646 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006309 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006460 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013103 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.006297 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005584 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006238 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006339 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006122 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006532 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007031 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.008180 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010378 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011226 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005301 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005451 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.007241 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007763 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.023794 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017326 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016166 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.013641 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007829 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006203 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.010305 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.011751 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006762 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006441 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.023794 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017326 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016166 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013641 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007829 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006203 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007579 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.008118 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007636 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005294 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005646 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006309 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006460 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.005676 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.006029 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.005803 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.009099 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005724 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.012900 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011719 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008136 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007434 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010416 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008680 |
| 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | -0.005890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.005282
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5275953531649122
Iter. 1: Coupled cluster CCSD energy : -124.5280814450799909
Iter. 2: Coupled cluster CCSD energy : -124.5356257351433555
Iter. 3: Coupled cluster CCSD energy : -124.5359866411314300
Iter. 4: Coupled cluster CCSD energy : -124.5356173091867760
Iter. 5: Coupled cluster CCSD energy : -124.5356536427140810
Iter. 6: Coupled cluster CCSD energy : -124.5356490572033863
Iter. 7: Coupled cluster CCSD energy : -124.5356486957246034
Iter. 8: Coupled cluster CCSD energy : -124.5356487706489901
Iter. 9: Coupled cluster CCSD energy : -124.5356489074602280
Iter. 10: Coupled cluster CCSD energy : -124.5356488819892888
Iter. 11: Coupled cluster CCSD energy : -124.5356488929121213
Iter. 12: Coupled cluster CCSD energy : -124.5356488923972194
CCSD energy converged to within 0.10D-07 is -124.535648892397
Final 2-norm of the CC vector function: 1.69494491D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.5275953532
Total CCSD energy: -124.5356488924
+--------------------------------------------+
! 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: 118745
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 0.3087521452 8.4015732499
2 0.3504776575 9.5369821966
3 0.5050304803 13.7425784382
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.226896747151812
@@ 1 2 -124.185171234848639
@@ 1 3 -124.030618412059454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5096 %
Double Excitation Contribution : 4.4904 %
||T1||/||T2|| : 4.6119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.946930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091822 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.045980 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069281 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.066612 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049563 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.045492 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.045492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0515 %
Double Excitation Contribution : 4.9485 %
||T1||/||T2|| : 4.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.201286 |
| 1 1 | 2 5 | 222 | | 0.944958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091590 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.089073 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057537 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.064423 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.046748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2561 %
Double Excitation Contribution : 10.7439 %
||T1||/||T2|| : 2.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.928110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.080061 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.111435 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.146492 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.111435 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.146492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188951
Printed all double excitations greater than 0.065556
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.2807670700 7.6400606163
2 0.3224322951 8.7738290636
3 0.4731136433 12.8740771218
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.254881822359394
@@ 1 2 -124.213216597299294
@@ 1 3 -124.062535249135578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1223 %
Double Excitation Contribution (+/-): 0.1258 % / 0.7519 %
||T1||/||T2|| : 10.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.948599 |
| 1 1 | 3 5 | 223 | | -0.221896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028348 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025938 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023317 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027078 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020894 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1968 %
Double Excitation Contribution (+/-): 0.0630 % / 0.7402 %
||T1||/||T2|| : 11.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.968198 |
| 1 1 | 6 5 | 226 | | -0.200238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040206 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026169 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022485 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.025626 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8998 %
Double Excitation Contribution (+/-): 0.1373 % / 0.9629 %
||T1||/||T2|| : 9.4811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.240091 |
| 1 1 | 3 5 | 223 | | 0.930483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050611 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.022852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020978
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2568842250 6.9901753441
2 0.3811117225 10.3705775088
3 0.5599700663 15.2375606203
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.278764667393574
@@ 2 2 -124.154537169861356
@@ 2 3 -123.975678826094139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8821 %
Double Excitation Contribution : 5.1179 %
||T1||/||T2|| : 4.3057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908567 |
| 2 1 | 2 5 | 126 | | 0.331169 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.084870 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.045443 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075437 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.046609 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.053883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4839 %
Double Excitation Contribution : 5.5161 %
||T1||/||T2|| : 4.1387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.327166 |
| 2 1 | 2 5 | 126 | | 0.888163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048096 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.093450 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.113344 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194406
Printed all double excitations greater than 0.046973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1708 %
Double Excitation Contribution : 15.8292 %
||T1||/||T2|| : 2.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.895337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.086590 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.191030 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105482 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.195706 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.087144 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.091000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.183489
Printed all double excitations greater than 0.079572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1603191701 4.3625065349
2 0.3592758426 9.7763929901
3 0.5612744588 15.2730549470
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.375329722255714
@@ 2 2 -124.176373049807736
@@ 2 3 -123.974374433548064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4839 %
Double Excitation Contribution (+/-): 0.0658 % / 0.4503 %
||T1||/||T2|| : 13.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.792606 |
| 2 1 | 2 5 | 126 | | 0.588806 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023609 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016256 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015410 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9024 %
Double Excitation Contribution (+/-): 0.0973 % / 1.0002 %
||T1||/||T2|| : 9.4927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.593554 |
| 2 1 | 2 5 | 126 | | 0.772306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.021468 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042861 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027736 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027974 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021036 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022451 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.1142 % / 1.3833 %
||T1||/||T2|| : 8.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.978020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032649 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030030 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026170 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.039528 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.032981 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027317 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.026779 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024474
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2568842250 6.9901753441
2 0.3811117225 10.3705775088
3 0.5599700663 15.2375606202
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.278764667393560
@@ 3 2 -124.154537169861172
@@ 3 3 -123.975678826094182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8821 %
Double Excitation Contribution : 5.1179 %
||T1||/||T2|| : 4.3057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908567 |
| 3 1 | 2 5 | 126 | | 0.331169 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.084870 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.045443 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075437 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.046609 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.053883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4839 %
Double Excitation Contribution : 5.5161 %
||T1||/||T2|| : 4.1387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.327166 |
| 3 1 | 2 5 | 126 | | 0.888163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048096 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.093450 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.113344 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194406
Printed all double excitations greater than 0.046973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1708 %
Double Excitation Contribution : 15.8292 %
||T1||/||T2|| : 2.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.895337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.086590 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.191030 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105482 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.195706 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.087144 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.091000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.183489
Printed all double excitations greater than 0.079572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1603191701 4.3625065349
2 0.3592758426 9.7763929901
3 0.5612744588 15.2730549470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.375329722255699
@@ 3 2 -124.176373049807580
@@ 3 3 -123.974374433548121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4839 %
Double Excitation Contribution (+/-): 0.0658 % / 0.4503 %
||T1||/||T2|| : 13.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.792606 |
| 3 1 | 2 5 | 126 | | 0.588806 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023609 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016256 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015410 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9024 %
Double Excitation Contribution (+/-): 0.0973 % / 1.0002 %
||T1||/||T2|| : 9.4927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.593554 |
| 3 1 | 2 5 | 126 | | 0.772306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.021468 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042861 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027736 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027974 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021036 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022451 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.1142 % / 1.3833 %
||T1||/||T2|| : 8.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.978020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032649 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030030 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026170 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.039528 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.032981 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027317 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.026779 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024474
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.4566919716 12.4272207051
2 0.5478903495 14.9088548061
3 0.5737430648 15.6123429732
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.078956920785430
@@ 4 2 -123.987758542862750
@@ 4 3 -123.961905827629394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5530 %
Double Excitation Contribution : 44.4470 %
||T1||/||T2|| : 1.1180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.724765 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.402030 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.320107 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.320107 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.212703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.149068
Printed all double excitations greater than 0.133337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5738 %
Double Excitation Contribution : 34.4262 %
||T1||/||T2|| : 1.3801
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 | 112 | | 0.319184 |
| 2 3 | 2 1 | 113 | | 0.192821 |
| 3 2 | 1 1 | 81 | | 0.319184 |
| 3 2 | 2 1 | 82 | | 0.192821 |
| 4 1 | 1 5 | 65 | | 0.605515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.342912 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.266755 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.266755 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.135914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.161955
Printed all double excitations greater than 0.117348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9445 %
Double Excitation Contribution : 6.0555 %
||T1||/||T2|| : 3.9388
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 | 112 | | 0.565531 |
| 2 3 | 2 1 | 113 | | 0.359553 |
| 3 2 | 1 1 | 81 | | -0.565531 |
| 3 2 | 2 1 | 82 | | -0.359553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.054388 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.054388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193850
Printed all double excitations greater than 0.049216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.4830156596 13.1435246938
2 0.4884200947 13.2905868531
3 0.5586374536 15.2012983841
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.052633232761750
@@ 4 2 -124.047228797683147
@@ 4 3 -123.977011438794236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8836 %
Double Excitation Contribution (+/-): 0.0948 % / 1.0216 %
||T1||/||T2|| : 9.4113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022916 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022916 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.041693 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.030621 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030697 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027380 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2772 %
Double Excitation Contribution (+/-): 0.5388 % / 72.1839 %
||T1||/||T2|| : 0.6124
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 | 112 | | -0.303713 |
| 2 3 | 2 1 | 113 | | -0.199487 |
| 3 2 | 1 1 | 81 | | 0.303713 |
| 3 2 | 2 1 | 82 | | 0.199487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.513967 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.414394 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.414394 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.271294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.104455
Printed all double excitations greater than 0.170555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1443 %
Double Excitation Contribution (+/-): 0.3672 % / 1.4885 %
||T1||/||T2|| : 7.2724
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 | 112 | | 0.562957 |
| 2 3 | 2 1 | 113 | | 0.371810 |
| 3 2 | 1 1 | 81 | | 0.562957 |
| 3 2 | 2 1 | 82 | | 0.371810 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.028596 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.028596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027245
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5356488923972194
Iter. 1: Coupled cluster CC3 energy : -124.5477220691939095
Iter. 2: Coupled cluster CC3 energy : -124.5475338168703985
Iter. 3: Coupled cluster CC3 energy : -124.5479867448674725
Iter. 4: Coupled cluster CC3 energy : -124.5480986486213197
Iter. 5: Coupled cluster CC3 energy : -124.5480800847000467
Iter. 6: Coupled cluster CC3 energy : -124.5480810932771334
Iter. 7: Coupled cluster CC3 energy : -124.5480816864737790
Iter. 8: Coupled cluster CC3 energy : -124.5480815018523373
Iter. 9: Coupled cluster CC3 energy : -124.5480815203453631
Iter. 10: Coupled cluster CC3 energy : -124.5480815160646131
CC3 energy converged to within 0.10D-07 is -124.548081516065
Final 2-norm of the CC vector function: 3.68192085D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.5356488924
Total CC3 energy: -124.5480815161
+--------------------------------------------+
! 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: 118745
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= 0.505030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3035772305 8.2607566564
2 0.3476584697 9.4602681935
3 0.4925636996 13.4033400770
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.244504285568624
@@ 1 2 -124.200423046342635
@@ 1 3 -124.055517816489470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6005 %
Double Excitation Contribution : 5.3995 %
||T1||/||T2|| : 4.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.941165 |
| 1 1 | 2 5 | 222 | | 0.197263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101795 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071137 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073618 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049410 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055875 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2656 %
Double Excitation Contribution : 5.7344 %
||T1||/||T2|| : 4.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.196709 |
| 1 1 | 2 5 | 222 | | 0.941847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096957 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.092062 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059490 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.065975 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.048917 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.048846 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.048917 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.048846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194181
Printed all double excitations greater than 0.047893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0320 %
Double Excitation Contribution : 38.9680 %
||T1||/||T2|| : 1.2515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.758724 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.242509 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.329688 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.242509 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.329688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.156246
Printed all double excitations greater than 0.124849
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= 0.492564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303617 8.261849
2 0.347675 9.460715
3 0.492645 13.405559
Converged root to diff. -0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.055436287263404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6046 %
Double Excitation Contribution : 5.3954 %
||T1||/||T2|| : 4.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.941192 |
| 1 1 | 2 5 | 222 | | 0.197218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101734 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071136 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073586 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049417 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055837 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2666 %
Double Excitation Contribution : 5.7334 %
||T1||/||T2|| : 4.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.196730 |
| 1 1 | 2 5 | 222 | | 0.941849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096956 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.092062 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059490 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.065974 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.048880 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.048841 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.048880 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.048841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1929 %
Double Excitation Contribution : 38.8071 %
||T1||/||T2|| : 1.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.759778 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.241937 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.328951 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.241937 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.328951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.156452
Printed all double excitations greater than 0.124591
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= 0.347675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304049 8.273590
2 0.347908 9.467047
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= 0.347908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304048 8.273576
2 0.347907 9.467039
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.200174214912948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6572 %
Double Excitation Contribution : 5.3428 %
||T1||/||T2|| : 4.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.941557 |
| 1 1 | 2 5 | 222 | | 0.196705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101112 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071039 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073206 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049455 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055249 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194584
Printed all double excitations greater than 0.046229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3058 %
Double Excitation Contribution : 5.6942 %
||T1||/||T2|| : 4.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.196912 |
| 1 1 | 2 5 | 222 | | 0.942005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096608 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.091873 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059402 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.065914 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.048518 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.048648 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.048518 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.048648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047725
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304171 8.276921
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304171 8.276914
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.243910506200294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6713 %
Double Excitation Contribution : 5.3287 %
||T1||/||T2|| : 4.2150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.941634 |
| 1 1 | 2 5 | 222 | | 0.196656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100928 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071037 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073101 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049474 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055093 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046168
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.473114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2766222649 7.5272747305
2 0.3206991675 8.7266682637
3 0.4694631066 12.7747409659
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.271459251189995
@@ 1 2 -124.227382348527783
@@ 1 3 -124.078618409471957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9206 %
Double Excitation Contribution (+/-): 0.1653 % / 0.9141 %
||T1||/||T2|| : 9.5731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.950374 |
| 1 1 | 3 5 | 223 | | -0.216434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030911 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027747 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024295 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027751 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025673 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8522 %
||T1||/||T2|| : 10.3102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.970176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042740 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026625 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.024123 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.026117 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6536 %
Double Excitation Contribution (+/-): 0.1744 % / 1.1720 %
||T1||/||T2|| : 8.5598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.226610 |
| 1 1 | 3 5 | 223 | | 0.934341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055125 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023207
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= 0.469463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276629 7.527447
2 0.320702 8.726746
3 0.469468 12.774867
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.078613772669229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9206 %
Double Excitation Contribution (+/-): 0.1653 % / 0.9141 %
||T1||/||T2|| : 9.5731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.950372 |
| 1 1 | 3 5 | 223 | | -0.216438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030910 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027746 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024295 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027751 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025673 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8522 %
||T1||/||T2|| : 10.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.970174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042741 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026625 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.024123 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.026117 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6535 %
Double Excitation Contribution (+/-): 0.1744 % / 1.1720 %
||T1||/||T2|| : 8.5597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.226622 |
| 1 1 | 3 5 | 223 | | 0.934339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055125 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023207
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= 0.320702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277011 7.537843
2 0.320902 8.732201
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= 0.320902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277010 7.537834
2 0.320902 8.732197
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.227179170408235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9317 %
Double Excitation Contribution (+/-): 0.1632 % / 0.9051 %
||T1||/||T2|| : 9.6232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.950285 |
| 1 1 | 3 5 | 223 | | -0.216729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030731 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027654 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024256 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027732 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025401 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0745 %
Double Excitation Contribution (+/-): 0.0789 % / 0.8466 %
||T1||/||T2|| : 10.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.970084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042592 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026612 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.024041 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.026081 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019241
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277113 7.540619
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277113 7.540615
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.270969000904799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9341 %
Double Excitation Contribution (+/-): 0.1627 % / 0.9031 %
||T1||/||T2|| : 9.6343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.950290 |
| 1 1 | 3 5 | 223 | | -0.216766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030693 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027618 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024235 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027729 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025354 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020648
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.559970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2540810369 6.9138967159
2 0.3781459261 10.2898740815
3 0.5496711040 14.9573115994
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.294000479153098
@@ 2 2 -124.169935590003973
@@ 2 3 -123.998410412087892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1028 %
Double Excitation Contribution : 5.8972 %
||T1||/||T2|| : 3.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.907900 |
| 2 1 | 2 5 | 126 | | 0.321617 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.094942 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080094 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050547 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194013
Printed all double excitations greater than 0.048568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4483 %
Double Excitation Contribution : 6.5517 %
||T1||/||T2|| : 3.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.316296 |
| 2 1 | 2 5 | 126 | | 0.886712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105290 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.124279 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193337
Printed all double excitations greater than 0.051193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1830 %
Double Excitation Contribution : 30.8170 %
||T1||/||T2|| : 1.4983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.808833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209554 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.244035 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.228627 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.253168 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.120295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.166353
Printed all double excitations greater than 0.111026
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= 0.549671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254102 6.914481
2 0.378166 10.290410
3 0.549727 14.958834
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.998354455119426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1037 %
Double Excitation Contribution : 5.8963 %
||T1||/||T2|| : 3.9950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.907895 |
| 2 1 | 2 5 | 126 | | 0.321644 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.094915 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080089 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050535 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194014
Printed all double excitations greater than 0.048565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4483 %
Double Excitation Contribution : 6.5517 %
||T1||/||T2|| : 3.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.316298 |
| 2 1 | 2 5 | 126 | | 0.886712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105277 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.124289 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193337
Printed all double excitations greater than 0.051193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2582 %
Double Excitation Contribution : 30.7418 %
||T1||/||T2|| : 1.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.809274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209072 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.243812 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.228109 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.252891 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.120229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.166443
Printed all double excitations greater than 0.110891
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= 0.378166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254476 6.924653
2 0.378517 10.299984
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= 0.378517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254476 6.924636
2 0.378517 10.299968
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.169564631915378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1508 %
Double Excitation Contribution : 5.8492 %
||T1||/||T2|| : 4.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.907997 |
| 2 1 | 2 5 | 126 | | 0.322092 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.094272 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079863 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050321 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194063
Printed all double excitations greater than 0.048370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5154 %
Double Excitation Contribution : 6.4846 %
||T1||/||T2|| : 3.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.316703 |
| 2 1 | 2 5 | 126 | | 0.886902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051050 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.104312 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.123625 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193407
Printed all double excitations greater than 0.050930
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254717 6.931200
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254717 6.931189
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.293365010715618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1796 %
Double Excitation Contribution : 5.8204 %
||T1||/||T2|| : 4.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908097 |
| 2 1 | 2 5 | 126 | | 0.322273 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093882 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079724 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050195 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048251
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.561274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1601080731 4.3567622935
2 0.3562864728 9.6950481015
3 0.5571454004 15.1606975499
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.387973442919247
@@ 2 2 -124.191795043217667
@@ 2 3 -123.990936115707370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5338 %
||T1||/||T2|| : 12.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.796230 |
| 2 1 | 2 5 | 126 | | 0.583528 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026574 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016850 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016566 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6965 %
Double Excitation Contribution (+/-): 0.1283 % / 1.1752 %
||T1||/||T2|| : 8.7015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.587754 |
| 2 1 | 2 5 | 126 | | 0.775614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026861 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023453 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5716 %
Double Excitation Contribution (+/-): 0.1689 % / 3.2595 %
||T1||/||T2|| : 5.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.970469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077314 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.073270 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.049633 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040118 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.037419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037032
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= 0.557145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160112 4.356874
2 0.356291 9.695178
3 0.557151 15.160838
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.990930947745937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5338 %
||T1||/||T2|| : 12.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.796226 |
| 2 1 | 2 5 | 126 | | 0.583533 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026574 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016850 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016566 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6965 %
Double Excitation Contribution (+/-): 0.1283 % / 1.1752 %
||T1||/||T2|| : 8.7015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.587757 |
| 2 1 | 2 5 | 126 | | 0.775612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026861 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023453 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5716 %
Double Excitation Contribution (+/-): 0.1689 % / 3.2595 %
||T1||/||T2|| : 5.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.970470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077315 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.073269 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.049634 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040118 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.037418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037032
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= 0.356291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160375 4.364027
2 0.356690 9.706041
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= 0.356690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160375 4.364018
2 0.356690 9.706030
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.191391461455851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3932 %
Double Excitation Contribution (+/-): 0.0780 % / 0.5289 %
||T1||/||T2|| : 12.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.796002 |
| 2 1 | 2 5 | 126 | | 0.583875 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026387 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016794 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016523 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7117 %
Double Excitation Contribution (+/-): 0.1260 % / 1.1623 %
||T1||/||T2|| : 8.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.588135 |
| 2 1 | 2 5 | 126 | | 0.775415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026461 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047080 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028664 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029432 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023365 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022701
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160600 4.370157
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160600 4.370152
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.387481380244324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3980 %
Double Excitation Contribution (+/-): 0.0774 % / 0.5246 %
||T1||/||T2|| : 12.8501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795883 |
| 2 1 | 2 5 | 126 | | 0.584079 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026227 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016754 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016483 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015517
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.559970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2540810369 6.9138967159
2 0.3781459261 10.2898740815
3 0.5496711040 14.9573115994
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.294000479153127
@@ 3 2 -124.169935590004016
@@ 3 3 -123.998410412087892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1028 %
Double Excitation Contribution : 5.8972 %
||T1||/||T2|| : 3.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.907900 |
| 3 1 | 2 5 | 126 | | 0.321617 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.094942 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080094 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050547 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194013
Printed all double excitations greater than 0.048568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4483 %
Double Excitation Contribution : 6.5517 %
||T1||/||T2|| : 3.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.316296 |
| 3 1 | 2 5 | 126 | | 0.886712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105290 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.124279 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193337
Printed all double excitations greater than 0.051193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1830 %
Double Excitation Contribution : 30.8170 %
||T1||/||T2|| : 1.4983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.808833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209554 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.244035 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.228627 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.253168 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.120295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.166353
Printed all double excitations greater than 0.111026
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= 0.549671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254102 6.914481
2 0.378166 10.290410
3 0.549727 14.958834
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.998354455119411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1037 %
Double Excitation Contribution : 5.8963 %
||T1||/||T2|| : 3.9950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.907895 |
| 3 1 | 2 5 | 126 | | 0.321644 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.094915 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080089 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050535 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194014
Printed all double excitations greater than 0.048565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4483 %
Double Excitation Contribution : 6.5517 %
||T1||/||T2|| : 3.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.316298 |
| 3 1 | 2 5 | 126 | | 0.886712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105277 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.124289 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193337
Printed all double excitations greater than 0.051193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2582 %
Double Excitation Contribution : 30.7418 %
||T1||/||T2|| : 1.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.809274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209072 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.243812 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.228109 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.252891 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.120229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.166443
Printed all double excitations greater than 0.110891
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= 0.378166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254476 6.924653
2 0.378517 10.299984
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= 0.378517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254476 6.924636
2 0.378517 10.299968
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.169564631915435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1508 %
Double Excitation Contribution : 5.8492 %
||T1||/||T2|| : 4.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.907997 |
| 3 1 | 2 5 | 126 | | 0.322092 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.094272 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079863 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050321 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194063
Printed all double excitations greater than 0.048370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5154 %
Double Excitation Contribution : 6.4846 %
||T1||/||T2|| : 3.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.316703 |
| 3 1 | 2 5 | 126 | | 0.886902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051050 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.104312 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.123625 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193407
Printed all double excitations greater than 0.050930
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254717 6.931200
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254717 6.931189
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.293365010715647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1796 %
Double Excitation Contribution : 5.8204 %
||T1||/||T2|| : 4.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908097 |
| 3 1 | 2 5 | 126 | | 0.322273 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093882 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079724 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050195 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048251
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.561274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1601080731 4.3567622935
2 0.3562864728 9.6950481014
3 0.5571454004 15.1606975499
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.387973442919275
@@ 3 2 -124.191795043217709
@@ 3 3 -123.990936115707370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5338 %
||T1||/||T2|| : 12.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.796230 |
| 3 1 | 2 5 | 126 | | 0.583528 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026574 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016850 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016566 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6965 %
Double Excitation Contribution (+/-): 0.1283 % / 1.1752 %
||T1||/||T2|| : 8.7015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.587754 |
| 3 1 | 2 5 | 126 | | 0.775614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026861 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023453 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5716 %
Double Excitation Contribution (+/-): 0.1689 % / 3.2595 %
||T1||/||T2|| : 5.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.970469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077314 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.073270 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.049633 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040118 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.037419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037032
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= 0.557145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160112 4.356874
2 0.356291 9.695178
3 0.557151 15.160838
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.990930947745937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5338 %
||T1||/||T2|| : 12.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.796226 |
| 3 1 | 2 5 | 126 | | 0.583533 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026574 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016850 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016566 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6965 %
Double Excitation Contribution (+/-): 0.1283 % / 1.1752 %
||T1||/||T2|| : 8.7015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.587757 |
| 3 1 | 2 5 | 126 | | 0.775612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026861 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023453 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5716 %
Double Excitation Contribution (+/-): 0.1689 % / 3.2595 %
||T1||/||T2|| : 5.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.970470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077315 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.073269 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.049634 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040118 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.037418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037032
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= 0.356291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160375 4.364027
2 0.356690 9.706041
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= 0.356690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160375 4.364018
2 0.356690 9.706030
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.191391461455879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3932 %
Double Excitation Contribution (+/-): 0.0780 % / 0.5289 %
||T1||/||T2|| : 12.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.796002 |
| 3 1 | 2 5 | 126 | | 0.583875 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026387 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016794 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016523 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7117 %
Double Excitation Contribution (+/-): 0.1260 % / 1.1623 %
||T1||/||T2|| : 8.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.588135 |
| 3 1 | 2 5 | 126 | | 0.775415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026461 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047080 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028664 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029432 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023365 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022701
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160600 4.370157
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160600 4.370152
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.387481380244353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3980 %
Double Excitation Contribution (+/-): 0.0774 % / 0.5246 %
||T1||/||T2|| : 12.8501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795883 |
| 3 1 | 2 5 | 126 | | 0.584079 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026227 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016754 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016483 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015517
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.573743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4333481678 11.7920034906
2 0.5324518348 14.4887514488
3 0.5688831655 15.4800983878
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.114733348266185
@@ 4 2 -124.015629681310344
@@ 4 3 -123.979198350534915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4512 %
Double Excitation Contribution : 63.5488 %
||T1||/||T2|| : 0.7574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.577567 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.489534 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.384929 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.384929 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.120750
Printed all double excitations greater than 0.159435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6655 %
Double Excitation Contribution : 31.3345 %
||T1||/||T2|| : 1.4803
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 | 112 | | 0.208852 |
| 3 2 | 1 1 | 81 | | 0.208852 |
| 4 1 | 1 5 | 65 | | 0.751924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.323901 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.244879 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.244879 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.113652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.165729
Printed all double excitations greater than 0.111954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0339 %
Double Excitation Contribution : 8.9661 %
||T1||/||T2|| : 3.1864
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 | 112 | | 0.556163 |
| 2 3 | 2 1 | 113 | | 0.355060 |
| 3 2 | 1 1 | 81 | | -0.556163 |
| 3 2 | 2 1 | 82 | | -0.355060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074418 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.190823
Printed all double excitations greater than 0.059887
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= 0.568883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433388 11.793084
2 0.532476 14.489412
3 0.568894 15.480388
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.979187702539804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4719 %
Double Excitation Contribution : 63.5281 %
||T1||/||T2|| : 0.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.577765 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.489445 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.384864 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.384864 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.120784
Printed all double excitations greater than 0.159409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6509 %
Double Excitation Contribution : 31.3491 %
||T1||/||T2|| : 1.4798
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 | 112 | | 0.208891 |
| 3 2 | 1 1 | 81 | | 0.208891 |
| 4 1 | 1 5 | 65 | | 0.751799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.323996 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.244961 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.244961 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.113699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.165712
Printed all double excitations greater than 0.111980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0381 %
Double Excitation Contribution : 8.9619 %
||T1||/||T2|| : 3.1872
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 | 112 | | 0.556181 |
| 2 3 | 2 1 | 113 | | 0.355062 |
| 3 2 | 1 1 | 81 | | -0.556181 |
| 3 2 | 2 1 | 82 | | -0.355062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074411 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.190828
Printed all double excitations greater than 0.059873
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= 0.532476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433683 11.801109
2 0.532657 14.494344
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= 0.532657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433681 11.801070
2 0.532657 14.494321
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.015424992410658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6499 %
Double Excitation Contribution : 63.3501 %
||T1||/||T2|| : 0.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.579293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.488532 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.384378 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.384378 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.121078
Printed all double excitations greater than 0.159186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5900 %
Double Excitation Contribution : 31.4100 %
||T1||/||T2|| : 1.4777
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 | 112 | | 0.209791 |
| 3 2 | 1 1 | 81 | | 0.209791 |
| 4 1 | 1 5 | 65 | | 0.750681 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.324256 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.245398 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.245398 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.114194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.165638
Printed all double excitations greater than 0.112089
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434441 11.821752
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434436 11.821601
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.113645662387015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1088 %
Double Excitation Contribution : 62.8912 %
||T1||/||T2|| : 0.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.583232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.486251 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.383086 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.383086 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.121834
Printed all double excitations greater than 0.158608
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.558637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4467567390 12.1568692724
2 0.4804386734 13.0734013317
3 0.5553817856 15.1127071515
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.101324777099776
@@ 4 2 -124.067642842647885
@@ 4 3 -123.992699730452330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9580 %
Double Excitation Contribution (+/-): 0.7639 % / 85.2781 %
||T1||/||T2|| : 0.4028
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 | 112 | | -0.216716 |
| 2 3 | 2 1 | 113 | | -0.143432 |
| 3 2 | 1 1 | 81 | | 0.216716 |
| 3 2 | 2 1 | 82 | | 0.143432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.558260 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447989 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447989 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.074721
Printed all double excitations greater than 0.185518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6498 %
Double Excitation Contribution (+/-): 0.1236 % / 1.2266 %
||T1||/||T2|| : 8.5476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.978416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027857 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027857 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045293 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.031588 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031820 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.029011 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2567 %
Double Excitation Contribution (+/-): 0.5262 % / 2.2171 %
||T1||/||T2|| : 5.9542
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 | 112 | | 0.560469 |
| 2 3 | 2 1 | 113 | | 0.369891 |
| 3 2 | 1 1 | 81 | | 0.560469 |
| 3 2 | 2 1 | 82 | | 0.369891 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.038460 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.038460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033126
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= 0.555382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446791 12.157804
2 0.480442 13.073485
3 0.555373 15.112466
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.992708589237026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9580 %
Double Excitation Contribution (+/-): 0.7639 % / 85.2781 %
||T1||/||T2|| : 0.4028
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 | 112 | | -0.216716 |
| 2 3 | 2 1 | 113 | | -0.143432 |
| 3 2 | 1 1 | 81 | | 0.216716 |
| 3 2 | 2 1 | 82 | | 0.143432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.558260 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447989 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447989 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.074721
Printed all double excitations greater than 0.185518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6498 %
Double Excitation Contribution (+/-): 0.1236 % / 1.2266 %
||T1||/||T2|| : 8.5476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.978412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027856 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027856 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045292 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.031588 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031820 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.029011 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2567 %
Double Excitation Contribution (+/-): 0.5262 % / 2.2171 %
||T1||/||T2|| : 5.9542
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 | 112 | | 0.560469 |
| 2 3 | 2 1 | 113 | | 0.369890 |
| 3 2 | 1 1 | 81 | | 0.560469 |
| 3 2 | 2 1 | 82 | | 0.369890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.038460 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.038460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033126
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= 0.480442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.447684 12.182112
2 0.480572 13.077025
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= 0.480572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.447683 12.182076
2 0.480572 13.077022
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.067509776362229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1043 %
Double Excitation Contribution (+/-): 0.7568 % / 85.1389 %
||T1||/||T2|| : 0.4052
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 | 112 | | -0.217812 |
| 2 3 | 2 1 | 113 | | -0.144249 |
| 3 2 | 1 1 | 81 | | 0.217812 |
| 3 2 | 2 1 | 82 | | 0.144249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.557464 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447794 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447794 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.075111
Printed all double excitations greater than 0.185360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6554 %
Double Excitation Contribution (+/-): 0.1228 % / 1.2218 %
||T1||/||T2|| : 8.5658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.978429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027791 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027791 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045187 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.031555 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031795 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.028969 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023191
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.447683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448056 12.192236
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448053 12.192138
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.100028687512690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1611 %
Double Excitation Contribution (+/-): 0.7540 % / 85.0850 %
||T1||/||T2|| : 0.4062
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 | 112 | | -0.218241 |
| 2 3 | 2 1 | 113 | | -0.144561 |
| 3 2 | 1 1 | 81 | | 0.218241 |
| 3 2 | 2 1 | 82 | | 0.144561 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.557153 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447725 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447725 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.075262
Printed all double excitations greater than 0.185299
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1083166601
Total MP2 energy: -124.5240106515
Total CC2 energy: -124.5275953532
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3078503 | 8.37703 | 67565.331 | 97.23 |
| ^1A1 | 2 | 0.3519470 | 9.57697 | 77243.445 | 97.49 |
| ^1A1 | 3 | 0.5082392 | 13.82989 | 111545.603 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2776520 | 7.55530 | 60937.580 | 99.46 |
| ^3A1 | 2 | 0.3194497 | 8.69267 | 70111.095 | 99.55 |
| ^3A1 | 3 | 0.4714687 | 12.82932 | 103475.415 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2575109 | 7.00723 | 56517.100 | 96.98 |
| ^1B1 | 2 | 0.3810677 | 10.36938 | 83634.697 | 97.07 |
| ^1B1 | 3 | 0.5696406 | 15.50071 | 125021.658 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1567906 | 4.26649 | 34411.555 | 99.69 |
| ^3B1 | 2 | 0.3581831 | 9.74666 | 78612.111 | 99.38 |
| ^3B1 | 3 | 0.5621318 | 15.29638 | 123373.668 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2575109 | 7.00723 | 56517.100 | 96.98 |
| ^1B2 | 2 | 0.3810677 | 10.36938 | 83634.697 | 97.07 |
| ^1B2 | 3 | 0.5696406 | 15.50071 | 125021.658 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1567906 | 4.26649 | 34411.555 | 99.69 |
| ^3B2 | 2 | 0.3581831 | 9.74666 | 78612.111 | 99.38 |
| ^3B2 | 3 | 0.5621318 | 15.29638 | 123373.668 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4952291 | 13.47587 | 108690.214 | 95.72 |
| ^1A2 | 2 | 0.5709156 | 15.53540 | 125301.497 | 95.17 |
| ^1A2 | 3 | 0.5723443 | 15.57428 | 125615.059 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4832476 | 13.14984 | 106060.580 | 99.49 |
| ^3A2 | 2 | 0.5578064 | 15.17868 | 122424.352 | 98.49 |
| ^3A2 | 3 | 0.5701039 | 15.51332 | 125123.339 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2197450512
2 ^1A1 -124.1756483180
3 ^1A1 -124.0193561867
1 ^3A1 -124.2499433044
2 ^3A1 -124.2081456955
3 ^3A1 -124.0561266688
1 ^1B1 -124.2700844944
2 ^1B1 -124.1465276331
3 ^1B1 -123.9579547617
1 ^3B1 -124.3708047715
2 ^3B1 -124.1694122191
3 ^3B1 -123.9654635563
1 ^1B2 -124.2700844944
2 ^1B2 -124.1465276331
3 ^1B2 -123.9579547617
1 ^3B2 -124.3708047715
2 ^3B2 -124.1694122191
3 ^3B2 -123.9654635563
1 ^1A2 -124.0323662951
2 ^1A2 -123.9566797177
3 ^1A2 -123.9552510255
1 ^3A2 -124.0443477893
2 ^3A2 -123.9697889591
3 ^3A2 -123.9574914683
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.5275953532
Total CCSD energy: -124.5356488924
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3087521 | 8.40157 | 67763.263 | 95.51 |
| ^1A1 | 2 | 0.3504777 | 9.53698 | 76920.954 | 95.05 |
| ^1A1 | 3 | 0.5050305 | 13.74258 | 110841.377 | 89.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2807671 | 7.64006 | 61621.249 | 99.12 |
| ^3A1 | 2 | 0.3224323 | 8.77383 | 70765.708 | 99.20 |
| ^3A1 | 3 | 0.4731136 | 12.87408 | 103836.441 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2568842 | 6.99018 | 56379.570 | 94.88 |
| ^1B1 | 2 | 0.3811117 | 10.37058 | 83644.354 | 94.48 |
| ^1B1 | 3 | 0.5599701 | 15.23756 | 122899.223 | 84.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1603192 | 4.36251 | 35185.990 | 99.48 |
| ^3B1 | 2 | 0.3592758 | 9.77639 | 78851.932 | 98.90 |
| ^3B1 | 3 | 0.5612745 | 15.27305 | 123185.504 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2568842 | 6.99018 | 56379.570 | 94.88 |
| ^1B2 | 2 | 0.3811117 | 10.37058 | 83644.354 | 94.48 |
| ^1B2 | 3 | 0.5599701 | 15.23756 | 122899.223 | 84.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1603192 | 4.36251 | 35185.990 | 99.48 |
| ^3B2 | 2 | 0.3592758 | 9.77639 | 78851.932 | 98.90 |
| ^3B2 | 3 | 0.5612745 | 15.27305 | 123185.504 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4566920 | 12.42722 | 100232.301 | 55.55 |
| ^1A2 | 2 | 0.5478903 | 14.90885 | 120248.031 | 65.57 |
| ^1A2 | 3 | 0.5737431 | 15.61234 | 125922.046 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4830157 | 13.14352 | 106009.683 | 98.88 |
| ^3A2 | 2 | 0.4884201 | 13.29059 | 107195.819 | 27.28 |
| ^3A2 | 3 | 0.5586375 | 15.20130 | 122606.748 | 98.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2268967472
2 ^1A1 -124.1851712348
3 ^1A1 -124.0306184121
1 ^3A1 -124.2548818224
2 ^3A1 -124.2132165973
3 ^3A1 -124.0625352491
1 ^1B1 -124.2787646674
2 ^1B1 -124.1545371699
3 ^1B1 -123.9756788261
1 ^3B1 -124.3753297223
2 ^3B1 -124.1763730498
3 ^3B1 -123.9743744335
1 ^1B2 -124.2787646674
2 ^1B2 -124.1545371699
3 ^1B2 -123.9756788261
1 ^3B2 -124.3753297223
2 ^3B2 -124.1763730498
3 ^3B2 -123.9743744335
1 ^1A2 -124.0789569208
2 ^1A2 -123.9877585429
3 ^1A2 -123.9619058276
1 ^3A2 -124.0526332328
2 ^3A2 -124.0472287977
3 ^3A2 -123.9770114388
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.5356488924
Total CC3 energy: -124.5480815161
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3041710 | 8.27691 | 66757.820 | 94.67 |
| ^1A1 | 2 | 0.3479073 | 9.46704 | 76356.826 | 94.31 |
| ^1A1 | 3 | 0.4926452 | 13.40556 | 108123.129 | 61.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2771125 | 7.54062 | 60819.167 | 98.93 |
| ^3A1 | 2 | 0.3209023 | 8.73220 | 70429.923 | 99.07 |
| ^3A1 | 3 | 0.4694677 | 12.77487 | 103036.259 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2547165 | 6.93119 | 55903.811 | 94.18 |
| ^1B1 | 2 | 0.3785169 | 10.29997 | 83074.853 | 93.52 |
| ^1B1 | 3 | 0.5497271 | 14.95883 | 120651.143 | 69.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1606001 | 4.37015 | 35247.655 | 99.40 |
| ^3B1 | 2 | 0.3566901 | 9.70603 | 78284.418 | 98.71 |
| ^3B1 | 3 | 0.5571506 | 15.16084 | 122280.414 | 96.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2547165 | 6.93119 | 55903.811 | 94.18 |
| ^1B2 | 2 | 0.3785169 | 10.29997 | 83074.853 | 93.52 |
| ^1B2 | 3 | 0.5497271 | 14.95883 | 120651.143 | 69.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1606001 | 4.37015 | 35247.655 | 99.40 |
| ^3B2 | 2 | 0.3566901 | 9.70603 | 78284.418 | 98.71 |
| ^3B2 | 3 | 0.5571506 | 15.16084 | 122280.414 | 96.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4344359 | 11.82160 | 95347.648 | 37.11 |
| ^1A2 | 2 | 0.5326565 | 14.49432 | 116904.593 | 68.59 |
| ^1A2 | 3 | 0.5688938 | 15.48039 | 124857.759 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4480528 | 12.19214 | 98336.228 | 14.16 |
| ^3A2 | 2 | 0.4805717 | 13.07702 | 105473.304 | 98.66 |
| ^3A2 | 3 | 0.5553729 | 15.11247 | 121890.267 | 97.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2439105062
2 ^1A1 -124.2001742149
3 ^1A1 -124.0554362873
1 ^3A1 -124.2709690009
2 ^3A1 -124.2271791704
3 ^3A1 -124.0786137727
1 ^1B1 -124.2933650107
2 ^1B1 -124.1695646319
3 ^1B1 -123.9983544551
1 ^3B1 -124.3874813802
2 ^3B1 -124.1913914615
3 ^3B1 -123.9909309477
1 ^1B2 -124.2933650107
2 ^1B2 -124.1695646319
3 ^1B2 -123.9983544551
1 ^3B2 -124.3874813802
2 ^3B2 -124.1913914615
3 ^3B2 -123.9909309477
1 ^1A2 -124.1136456624
2 ^1A2 -124.0154249924
3 ^1A2 -123.9791877025
1 ^3A2 -124.1000286875
2 ^3A2 -124.0675097764
3 ^3A2 -123.9927085892
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 73223.826 18472.791
Date and time (Linux) : Wed Jan 22 14:49:57 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 hours 20 minutes 31 seconds
Total wall time used in DALTON: 5 hours 7 minutes 55 seconds
Date and time (Linux) : Wed Jan 22 14:49:57 2020
Host name : nazare014.cluster
Reference in New Issue View Git Blame Copy Permalink